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<TITLE>32. Analysis</TITLE>
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<B> Next:</B> <A NAME="tex2html1648"
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HREF="node35.html">33. Combined quantum and</A>
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<A NAME="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
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<UL>
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<LI><A NAME="tex2html1649"
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HREF="node34.html#SECTION003410000000000000000">32.1 System specification</A>
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<LI><A NAME="tex2html1650"
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HREF="node34.html#SECTION003420000000000000000">32.2 Reference coordinates</A>
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<LI><A NAME="tex2html1651"
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HREF="node34.html#SECTION003430000000000000000">32.3 File specification</A>
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<LI><A NAME="tex2html1652"
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HREF="node34.html#SECTION003440000000000000000">32.4 Selection</A>
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<LI><A NAME="tex2html1653"
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HREF="node34.html#SECTION003450000000000000000">32.5 Coordinate analysis</A>
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<LI><A NAME="tex2html1654"
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HREF="node34.html#SECTION003460000000000000000">32.6 Essential dynamics analysis</A>
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<LI><A NAME="tex2html1655"
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HREF="node34.html#SECTION003470000000000000000">32.7 Trajectory format conversion</A>
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<LI><A NAME="tex2html1656"
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HREF="node34.html#SECTION003480000000000000000">32.8 Electrostatic potentials</A>
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</UL>
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<!--End of Table of Child-Links-->
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<HR>
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<H1><A NAME="SECTION003400000000000000000">
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32. Analysis</A>
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</H1>
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<A NAME="sec:analysis"></A>
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<P>
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The <B>analysis</B> module is used to analyze molecular trajectories generated
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by the <B>NWChem</B> molecular dynamics module, or partial charges generated
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by the <B>NWChem</B> electrostatic potential fit module. This module should
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not de run in parallel mode.
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<P>
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Directives for the <B>analysis</B> module are read from an input deck,
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<P>
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<PRE>
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analysis
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...
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end
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</PRE>
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<P>
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The analysis is performed as post-analysis of trajectory files through
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using the task directive
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<P>
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<PRE>
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task analysis
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</PRE>
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or
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<PRE>
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task analyze
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</PRE>
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<P>
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<H1><A NAME="SECTION003410000000000000000">
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32.1 System specification</A>
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</H1>
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<P>
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<PRE>
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system <string systemid>_<string calcid>
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</PRE>
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<P>
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where the strings <code>systemid</code> and <code>calcid</code> are user defined names
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for the chemical system and the type of calculation to ber performed,
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respectively. These names are used to derive the filenames used for the
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calculation. The topoly file used will be <code>systemid.top</code>, while all
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other files are named <code>systemid_calcid.ext</code>.
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<P>
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<H1><A NAME="SECTION003420000000000000000">
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32.2 Reference coordinates</A>
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</H1>
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<P>
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Most analyses require a set of reference coordinates. These
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coordinates are read from a <B>NWChem</B> restart file by the directive,
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<P>
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<PRE>
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reference <string filename>
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</PRE>
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<P>
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where filename is the name of an existing restart file.
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This input directive is required.
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<P>
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<H1><A NAME="SECTION003430000000000000000">
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32.3 File specification</A>
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</H1>
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<P>
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The trajectory file(s) to be analyzed are specified with
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<P>
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<PRE>
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file <string filename> [<integer firstfile> <integer lastfile>]
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</PRE>
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<P>
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where filename is an existing trj trajectory file.
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If firstfile and lastfile are specified, the specified
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filename needs to have a ? wild card character that will
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be substituted by the 3-character integer number from firstfile
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to lastfile, and the analysis will be performed on the series
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of files.
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For example,
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<P>
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<PRE>
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file tr_md?.trj 3 6
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</PRE>
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<P>
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will instruct the analysis to be performed on files <I>tr_md003.trj</I>,
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<I>tr_md004.trj</I>, <I>tr_md005.trj</I> and <I>tr_md006.trj</I>.
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<P>
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From the specified files the subset of frames to be analyzed is
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specified by
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<P>
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<PRE>
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frames [<integer firstframe default 1>] <integer lastframe> \
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[<integer frequency default 1>]
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</PRE>
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<P>
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For example, to analyze the first 100 frames from the specified
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trajectory files, use
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<P>
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<PRE>
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frames 100
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</PRE>
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<P>
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To analyze every 10-th frame between frames 200 and 400 recorded on
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the specified trajectory files, use
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<P>
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<PRE>
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frames 200 400 10
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</PRE>
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<P>
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Solute coordinates of the reference set and ech subsequent frame
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read from a trajectory file are translated to have the center of
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geometry of the specified solute molecule at the center of the
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simulation box. After this translation all molecules are folded
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back into the box according to the periodic boundary conditions.
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The directive for this operation is
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<P>
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<PRE>
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center <integer imol> [<integer jmol default imol>]
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</PRE>
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<P>
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Coordinates of each frame read from a trajectory file can be
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rotated using
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<P>
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<PRE>
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rotate ( off | x | y | z ) <real angle units degrees>
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</PRE>
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<P>
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If <code>center</code> was defined, rotation takes place after
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the system has been centered. The <code>rotate</code> directives
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only apply to frames read from the trajectory files, and not
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to the reference coordinates. Upto 100 <code>rotate</code> directives
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can be specified, which will be carried out in the order in which
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they appear in the input deck. <code>rotate off</code> cancels all
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previously defined <code>rotate</code> directives.
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<P>
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To perform a hydrogen bond analysis:
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<P>
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<PRE>
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hbond [distance [[<real rhbmin default 0.0>] <real rhbmin>]] \
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[angle [<real hbdmin> [ <real hbdmax default pi>]]] \
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[solvent [<integer numwhb>]]
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</PRE>
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<P>
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<H1><A NAME="SECTION003440000000000000000">
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32.4 Selection</A>
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</H1>
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<P>
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Analyses can be applied to a selection of solute atoms and solvent molecules.
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The selection is determined by
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<P>
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<PRE>
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select ( [ super ] [ { <string atomlist> } ] |
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solvent <real range> | save <string filename> | read <string filename> )
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</PRE>
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<P>
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where {atomlist} is the set of atom names selected from the specified residues.
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By default all solute atoms are selected. When keyword <code>super</code> is specified the selecion
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applies to the superimposition option.
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<P>
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The selected atoms are specified by the string <code>atomlist</code> which
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takes the form
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<P>
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<PRE>
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[{isgm [ - jsgm ] [,]} [:] [{aname[,]}]
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</PRE>
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where <code>isgm</code> and <code>jsgm</code> are the first and last residue numbers,
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and <code>aname</code> is an atom name. In the atomname a question mark may be
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used as a wildcard character.
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<P>
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For example, all protein backbone atoms are selected by
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<P>
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<PRE>
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select _N,_CA,_C
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</PRE>
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<P>
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To select the backbone atoms in residues 20 to 80 and 90 to 100 only, use
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<P>
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<PRE>
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select 20-80,90-100:_N,_CA,_C
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</PRE>
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<P>
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This selection is reset to apply to all atoms after each file
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directive.
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<P>
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Solvent molecules within <code>range</code> nm from any selected solute atom
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are selected by
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<P>
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<PRE>
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select solvent <real range>
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</PRE>
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<P>
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After solvent selection, the solute atom selection is reset to being all
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selected.
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<P>
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The current selection can be saved to, or read from a file using the
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<code>save</code> and <code>read</code> keywords, respectively.
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<P>
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Some analysis are performed on groups of atoms. These groups of atoms
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are defined by
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<P>
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<PRE>
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define <integer igroup> [<real rsel>] [solvent] { <string atomlist> }
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</PRE>
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<P>
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The string atom in this definitions again takes the form
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<P>
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<PRE>
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[{isgm [ - jsgm ] [,]} [:] [{aname[,]}]
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</PRE>
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where <code>isgm</code> and <code>jsgm</code> are the first and last residue numbers,
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and <code>aname</code> is an atom name. In the atomname a question mark may be
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used as a wildcard character.
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<P>
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Multiple define directive can be used to define a single set of atoms.
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<P>
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<H1><A NAME="SECTION003450000000000000000">
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32.5 Coordinate analysis</A>
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</H1>
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<P>
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To analyze the root mean square deviation from the specified reference
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coordinates:
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<P>
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<PRE>
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rmsd
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</PRE>
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<P>
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To analyze protein <IMG
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WIDTH="14" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img230.gif"
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ALT="$\phi$">-<IMG
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WIDTH="15" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img231.gif"
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ALT="$\psi$"> and backbone hydrogen bonding:
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<P>
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<PRE>
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ramachandran
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</PRE>
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<P>
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To define a distance:
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<P>
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<PRE>
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distance <integer ibond> <string atomi> <string atomj>
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</PRE>
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<P>
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To define an angle:
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<P>
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<PRE>
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angle <integer iangle> <string atomi> <string atomj> <string atomk>
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</PRE>
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<P>
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To define a torsion:
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<P>
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<PRE>
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torsion <integer itorsion> <string atomi> <string atomj> \
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<string atomk> <string atoml>
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</PRE>
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<P>
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To define a vector:
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<P>
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<PRE>
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vector <integer ivector> <string atomi> <string atomj>
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</PRE>
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<P>
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The atom string in these definitions takes the form
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<P>
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<PRE>
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<integer segment>:<string atomname> | w<integer molecule>:<string atomname>
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</PRE>
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<P>
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for solute and solvent atom specification, respectively.
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<P>
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To define charge distribution in z-direction:
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<P>
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<PRE>
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charge_distribution <integer bins>
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</PRE>
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<P>
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Analyses on atoms in a predefined group are specified by
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<P>
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<PRE>
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group [<integer igroup> [periodic <integer ipbc>] \
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( local [<real rsel default 0.0>] [<real rval default rsel>]
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<string function> )
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</PRE>
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where <code>igroup</code> specifies the group of atoms defined with a
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<code>define</code> directive. Keyword <code>periodic</code> can be used to
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specify the periodicity, <code>ipbc=1</code> for periodicity in <code>z</code>,
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<code>ipbc=2</code> for periodicity in <code>x</code> and <code>y</code>, and
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<code>ipbc=3</code> for periodicity in <code>x</code>, <code>y</code> and <code>z</code>.
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Currently the only option is <code>local</code> which prints all selected
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solute atom with a distance between <code>rsel</code> and <code>rval</code> from
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the atoms defined in <code>igroup</code>. The actual analysis is done by the
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<code>scan</code> deirective. A formatted report is printed from
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<code>group</code> analyses using
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<P>
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<PRE>
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report <string filename> local
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</PRE>
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<P>
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Analyses on pairs of atoms in predefined groups are specified by
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<P>
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<PRE>
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groups [<integer igroup> [<integer jgroup>]] [periodic [<integer ipbc default 3>]] \
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<string function> [<real value1> [<real value2>]] [<string filename>]
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</PRE>
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<P>
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where <IMG
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WIDTH="50" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
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SRC="img232.gif"
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ALT="$igroup$"> and <IMG
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WIDTH="52" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
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SRC="img233.gif"
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ALT="$jgroup$"> are groups of atoms defined with a
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<code>define</code> directive. Keyword <code>periodic</code> specifies that
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periodic boundary conditions need to be applied in <IMG
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WIDTH="31" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img234.gif"
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ALT="$ipbc$"> dimensions.
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The type of analysis is define by <IMG
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WIDTH="68" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img235.gif"
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ALT="$function$">, <IMG
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WIDTH="50" HEIGHT="15" ALIGN="BOTTOM" BORDER="0"
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SRC="img236.gif"
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ALT="$value1$"> and <IMG
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WIDTH="50" HEIGHT="15" ALIGN="BOTTOM" BORDER="0"
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SRC="img237.gif"
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ALT="$value2$">.
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If <IMG
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WIDTH="71" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img238.gif"
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ALT="$filename$"> is specified, the analysis is applied to the reference
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coordinates and written to the specified file. If no filename is
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given, the analysis is applied to the specified trajectory and
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performed as part of the <code>scan</code> directive.
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Implemented analyses defined by
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<code><string function> [<real value1> [<real value2>]]</code> include
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<BR>
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<BR><code>distance</code> to calculate the distance between the centers of geometry of the
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two specified groups of atoms, and
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<BR><code>distances</code> to calculate all atomic distances between atoms
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in the specified groups that lie between <IMG
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WIDTH="50" HEIGHT="15" ALIGN="BOTTOM" BORDER="0"
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SRC="img236.gif"
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ALT="$value1$"> and <IMG
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WIDTH="50" HEIGHT="15" ALIGN="BOTTOM" BORDER="0"
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SRC="img237.gif"
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ALT="$value2$">.
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<P>
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Coordinate histograms are specified by
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<P>
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<PRE>
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histogram <integer idef> [<integer length>] zcoordinate <string filename>
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</PRE>
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<P>
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where <IMG
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WIDTH="35" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img239.gif"
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ALT="$idef$"> is the atom group definition number, <IMG
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WIDTH="49" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
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SRC="img240.gif"
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ALT="$length$"> is the size
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of the histogram, <code>zcoordinate</code> is the currently only histogram option,
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and <IMG
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WIDTH="71" HEIGHT="29" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img238.gif"
|
|
ALT="$filename$"> is the filname to which the histogram is written.
|
|
|
|
<P>
|
|
Order parameters are evalated using
|
|
|
|
<P>
|
|
<PRE>
|
|
order <integer isel> <integer jsel> <string atomi> <string atomj>
|
|
</PRE>
|
|
This is an experimental feature.
|
|
|
|
<P>
|
|
To write the average coordinates of a trajectory
|
|
|
|
<P>
|
|
<PRE>
|
|
average [super] <string filename>
|
|
</PRE>
|
|
|
|
<P>
|
|
To perform the coordinate analysis:
|
|
|
|
<P>
|
|
<PRE>
|
|
scan [ super ] <string filename>
|
|
</PRE>
|
|
|
|
<P>
|
|
which will create, depending on the specified analysis options
|
|
files filename.rms and filename.ana. After the scan directive
|
|
previously defined coordinate analysis options are all reset.
|
|
Optional keyword <code>super</code> specifies that frames read from
|
|
the trajectory file(s) are superimposed to the reference structure
|
|
before the analysis is performed.
|
|
|
|
<P>
|
|
|
|
<H1><A NAME="SECTION003460000000000000000">
|
|
32.6 Essential dynamics analysis</A>
|
|
</H1>
|
|
|
|
<P>
|
|
Essential dynamics analysis is performed by
|
|
|
|
<P>
|
|
<PRE>
|
|
essential
|
|
</PRE>
|
|
|
|
<P>
|
|
This can be followed by one or more
|
|
|
|
<P>
|
|
<PRE>
|
|
project <integer vector> <string filename>
|
|
</PRE>
|
|
|
|
<P>
|
|
to project the trajectory onto the specified vector. This will
|
|
create files filename with extensions frm or trj, val, vec, _min.pdb
|
|
and _max.pdb, with the projected trajectory, the projection
|
|
value, the eigenvector, and the minimum and maximum projection
|
|
structure.
|
|
|
|
<P>
|
|
For example, an essential dynamics analysis with projection onto
|
|
the first vector generating files firstvec.{trj, val, vec, _min.pdb, _max.pdb}
|
|
is generated by
|
|
|
|
<P>
|
|
<PRE>
|
|
essential
|
|
project 1 firstvec
|
|
</PRE>
|
|
|
|
<P>
|
|
|
|
<H1><A NAME="SECTION003470000000000000000">
|
|
32.7 Trajectory format conversion</A>
|
|
</H1>
|
|
|
|
<P>
|
|
To write a single frame in PDB or XYZ format, use
|
|
|
|
<P>
|
|
<PRE>
|
|
write [<integer number default 1>] [super] [solute] <string filename>
|
|
</PRE>
|
|
|
|
<P>
|
|
To copy the selected frames from the specified trejctory file(s),
|
|
onto a new file, use
|
|
|
|
<P>
|
|
<PRE>
|
|
copy [solute] [rotate <real tangle>] <string filename>
|
|
</PRE>
|
|
|
|
<P>
|
|
To superimpose the selected atoms for each specified frame to the
|
|
reference coordinates before copying onto a new file, use
|
|
|
|
<P>
|
|
<PRE>
|
|
super [solute] [rotate <real tangle>] <string filename>
|
|
</PRE>
|
|
|
|
<P>
|
|
The <code>rotate</code> directive specifies that the structure will make
|
|
a full ratation every tangle ps. This directive only has effect when
|
|
writing povray files.
|
|
|
|
<P>
|
|
The format of the new file is determined from the extension, which
|
|
can be one of
|
|
|
|
<P>
|
|
<TABLE CELLPADDING=3>
|
|
<TR><TD ALIGN="RIGHT">amb</TD>
|
|
<TD ALIGN="LEFT"><B>AMBER</B> formatted trajectory file (obsolete)</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">arc</TD>
|
|
<TD ALIGN="LEFT"><B>DISCOVER</B> archive file</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">bam</TD>
|
|
<TD ALIGN="LEFT"><B>AMBER</B> unformatted trajectory file</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">crd</TD>
|
|
<TD ALIGN="LEFT"><B>AMBER</B> formatted trajectory file</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">dcd</TD>
|
|
<TD ALIGN="LEFT"><B>CHARMM</B> formatted trajectory file</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">esp</TD>
|
|
<TD ALIGN="LEFT"><B>gOpenMol</B> formatted electrostatic potential files</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">frm</TD>
|
|
<TD ALIGN="LEFT"><B>ecce</B> frames file (obsolete)</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">pov</TD>
|
|
<TD ALIGN="LEFT"><B>povray</B> input files</TD>
|
|
</TR>
|
|
<TR><TD ALIGN="RIGHT">trj</TD>
|
|
<TD ALIGN="LEFT"><B>NWChem</B> trajectory file</TD>
|
|
</TR>
|
|
</TABLE>
|
|
|
|
<P>
|
|
If no extension is specified, a trj formatted file will be written.
|
|
|
|
<P>
|
|
A special tag can be added to frm and pov formatted files using
|
|
|
|
<P>
|
|
<PRE>
|
|
label <integer itag> <string tag> [ <real rval default 1.0> ] \\
|
|
[ <integer iatag> [ <integer jatag default iatag> ] [ <real rtag default 0.0> ] ]
|
|
[ <string anam> ]
|
|
</PRE>
|
|
|
|
<P>
|
|
where tag number <IMG
|
|
WIDTH="32" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img241.gif"
|
|
ALT="$itag$"> is set to the string <IMG
|
|
WIDTH="26" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img242.gif"
|
|
ALT="$tag$"> for all atoms
|
|
anam within a distance <IMG
|
|
WIDTH="34" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img243.gif"
|
|
ALT="$rtag$"> from segments <IMG
|
|
WIDTH="40" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img244.gif"
|
|
ALT="$iatag$"> through <IMG
|
|
WIDTH="42" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img245.gif"
|
|
ALT="$jatag$">.
|
|
A question mark can be used in anam as a wild card character.
|
|
|
|
<P>
|
|
Atom rendering is specified using
|
|
|
|
<P>
|
|
<PRE>
|
|
render ( cpk | stick ) [ <real rval default 1.0> ] \\
|
|
[ <integer iatag> [ <integer jatag default iatag> ] [ <real rtag default 0.0> ] ]
|
|
[ <string anam> ]
|
|
</PRE>
|
|
|
|
<P>
|
|
for all atoms anam within a distance <IMG
|
|
WIDTH="34" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img243.gif"
|
|
ALT="$rtag$"> from segments <IMG
|
|
WIDTH="40" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img244.gif"
|
|
ALT="$iatag$"> through <IMG
|
|
WIDTH="42" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img245.gif"
|
|
ALT="$jatag$">,
|
|
and a scaling factor of <IMG
|
|
WIDTH="34" HEIGHT="15" ALIGN="BOTTOM" BORDER="0"
|
|
SRC="img246.gif"
|
|
ALT="$rval$">. A question mark can be used in anam as a wild card
|
|
character.
|
|
|
|
<P>
|
|
Atom color is specified using
|
|
|
|
<P>
|
|
<PRE>
|
|
color ( <string color> | atom ) \\
|
|
[ <integer iatag> [ <integer jatag default iatag> ] [ <real rtag default 0.0> ] ]
|
|
[ <string anam> ]
|
|
</PRE>
|
|
|
|
<P>
|
|
for all atoms anam within a distance <IMG
|
|
WIDTH="34" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img243.gif"
|
|
ALT="$rtag$"> from segments <IMG
|
|
WIDTH="40" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img244.gif"
|
|
ALT="$iatag$"> through <IMG
|
|
WIDTH="42" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img245.gif"
|
|
ALT="$jatag$">.
|
|
A question mark can be used in anam as a wild card character.
|
|
|
|
<P>
|
|
For example, to display all carbon atoms in segments 34 through 45
|
|
in green and rendered cpk in povray files can be specified with
|
|
|
|
<P>
|
|
<PRE>
|
|
render cpk 34 45 _C??
|
|
color green 34 45 _C??
|
|
</PRE>
|
|
|
|
<P>
|
|
Coordinates written to a pov file can be scaled using
|
|
|
|
<P>
|
|
<PRE>
|
|
scale <real factor>
|
|
</PRE>
|
|
|
|
<P>
|
|
A zero or negative scaling factor will scale the coordinates to
|
|
lie within [-1,1] in all dimensions.
|
|
|
|
<P>
|
|
The cpk rendering in povray files can be scaled by
|
|
|
|
<P>
|
|
<PRE>
|
|
cpk <real factor default 1.0>
|
|
</PRE>
|
|
|
|
<P>
|
|
The stick rendering in povray files can be scaled by
|
|
|
|
<P>
|
|
<PRE>
|
|
stick <real factor default 1.0>
|
|
</PRE>
|
|
|
|
<P>
|
|
The initial sequence number of esp related files is defined by
|
|
|
|
<P>
|
|
<PRE>
|
|
index <integer index default 1>
|
|
</PRE>
|
|
|
|
<P>
|
|
|
|
<H1><A NAME="SECTION003480000000000000000">
|
|
32.8 Electrostatic potentials</A>
|
|
</H1>
|
|
|
|
<P>
|
|
A file in plt format of the electrostatic potential resulting
|
|
from partial charges generated by the ESP module is generated
|
|
by the command
|
|
|
|
<P>
|
|
<PRE>
|
|
esp [ <integer spacing default 10> ] \
|
|
[ <real rcut default 1.0> ] [periodic [<integer iper default 3>]] \
|
|
[ <string xfile> [ <string pltfile> ] ]
|
|
</PRE>
|
|
|
|
<P>
|
|
The input coordinates are taken from the xyzq file that can
|
|
be generated from a rst by the prepare module. Parameter
|
|
spacing specifies the number of gridpoints per nm, rcut specifies
|
|
extent of the charge grid beyond the molecule.
|
|
Periodic boundaries will be used if <code>periodic</code>
|
|
is specified. If <code>iper</code> is set to 2, periodic boundary
|
|
conditions are applied in x and y dimensions only. If <code>periodic</code>
|
|
is specified, a negative value of <code>rcut</code> will extend the grid
|
|
in the periodic dimensions by abs(<code>rcut</code>), otherwise this value
|
|
will be ignored in the periodic dimensions.
|
|
The resulting plt formatted file pltfile can be
|
|
viewed with the gOpenMol program. The resulting electrostatic
|
|
potential grid is in units of kJ mol<IMG
|
|
WIDTH="21" HEIGHT="17" ALIGN="BOTTOM" BORDER="0"
|
|
SRC="img209.gif"
|
|
ALT="$^{-1}$">e<IMG
|
|
WIDTH="21" HEIGHT="17" ALIGN="BOTTOM" BORDER="0"
|
|
SRC="img209.gif"
|
|
ALT="$^{-1}$">.
|
|
If no files are specified, only the parameters are set. This
|
|
analysis applies to solute(s) only.
|
|
|
|
<P>
|
|
<HR>
|
|
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<ADDRESS>
|
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Edoardo Apra
|
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2004-05-25
|
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</ADDRESS>
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