diff --git a/doc/user/analysis.tex b/doc/user/analysis.tex index 01e772508d..c9cd4e2bee 100644 --- a/doc/user/analysis.tex +++ b/doc/user/analysis.tex @@ -148,14 +148,16 @@ Analyses can be applied to a selection of solute atoms and solvent molecules. The selection is determined by \begin{verbatim} -select ( [ [ ]] [ { } ] | +select ( [ super ] [ [ ]] [ { } ] | solvent | save | read ) \end{verbatim} where {\rm isgm} is the first segment number, {\rm jsgm} is the last segment number in the selection, and {\rm \{atom\}} is the set of atom names selected from the specified residues. By default all solute -atoms are selected. +atoms are selected. When keyword \verb+super+ is specified the selecion +applies to the superimposition option. + \par For example, all protein backbone atoms are selected by diff --git a/doc/user/nwmd.tex b/doc/user/nwmd.tex index 1ecfdb59a9..890fe7624d 100644 --- a/doc/user/nwmd.tex +++ b/doc/user/nwmd.tex @@ -605,13 +605,15 @@ will change from \verb+tmpext+ to \verb+tempext2+ between simulation time \item \begin{verbatim} isobar [] [trelax ] \ - [compres ] [anisotropic] [noz] + [compres ] [anisotropic] [xy] [z] \end{verbatim} specifies a constant pressure ensemble using Berendsen's piston, where \verb++ is the external pressure with a default of 1.025~10$^5$ Pa, \verb++ is the pressure relaxation time in ps with a default of 0.5, and \verb++ is the system compressibility in m$^2$N$^{-1}$ with a -default of 4.53E-10. +default of 4.53E-10. Optional keywords \verb+xy+ and \verb+z+ may be used to +specify that pressure scaling is to be applied in the x and y or z dimension +only, respectively. \end{description} \section{Velocity reassignments} diff --git a/doc/user/prepare.tex b/doc/user/prepare.tex index 69e8c718a8..850bb3e795 100644 --- a/doc/user/prepare.tex +++ b/doc/user/prepare.tex @@ -93,22 +93,40 @@ force field. These directories contain fragment files (with extension frg), segment files (with extension sgm) and a parameter file (with the name of the force field and with extension par). \item[{\bf *}] +{\bf contributed}\\ +These database files contain contributed definitions, also required for +the quality assurance tests and are to reside in a separate directory +that is specified in the file \$HOME/.nwchemrc. +There will be such a directory for each supported +force field. These directories contain fragment files (with extension frg), +segment files (with extension sgm) and a parameter file (with the name +of the force field and with extension par). +\item[{\bf *}] {\bf user preferences}\\ These database files contain user preferred extensions to the original force field and are to reside in a separate directory that is specified in the file \$HOME/.nwchemrc. Separate directories of this type should be defined for each supported force field. -These directories may contain fragment files (with extension frg), +This directory may contain fragment files (with extension frg), segment files (with extension sgm) and a parameter file (with the name of the force field and with extension par). \item[{\bf *}] {\bf temporary files}\\ Temporary database files contain user preferred extensions to the original force field and are to reside in a separate directory that is specified in -the file \$HOME/.nwchemrc. There be such a directory for each supported -force field. These directories may contain fragment files (with extension frg), +the file \$HOME/.nwchemrc. There may be such a directory for each supported +force field. This directory may contain fragment files (with extension frg), segment files (with extension sgm) and a parameter file (with the name -of the force field and with extension par). If not specified, temporary +of the force field and with extension par). +\item[{\bf *}] +{\bf current files}\\ +Database files that contain user preferred extensions to the original +force field and are to reside in a separate directory that is specified in +the file \$HOME/.nwchemrc. Typically this will be the current working +directory, although it may be defined as a specific directory. +This directory may contain fragment files (with extension frg), +segment files (with extension sgm) and a parameter file (with the name +of the force field and with extension par). If not specified, files will be taken from the current directory. \end{itemize} @@ -117,7 +135,10 @@ is specified more than once, the last found values are used. For example, if some standard segment is redefined in a temporary file, the latter one will be used. This allows the user to redefine standards or extensions without having to modify those database files, which may reside in a -generally available, non-modifyable directory. +generally available, non-modifyable directory. If a filename is specified +rather than a directory, the filename indicates the parameter file +definition. All other files (frg and sgm files) will be take from the +specified directory. \par The most common problems with the \prepare\ module are \begin{itemize} @@ -153,14 +174,15 @@ This entry specifies the default force field. Database files supplied with to AMBER95, and {\bf charmm}, referring to the academic CHARMM22 force field. \begin{verbatim} -_(s | x | u | t) +_(s | x | q | u | t | c) [] \end{verbatim} Entries of this type specify the directory \verb+ffdir+ in which force field -database files can be found. +database files can be found. Optionally the parameterfile in this directory +may be specified as \verb+parfile+. The prepare module will only use files in directories specified here. One exception is that files in the current work directory -will be used if no directory with temporary files is specified. +will be used if no directory with current files is specified. \begin{verbatim} @@ -173,9 +195,9 @@ An example file \$HOME/.nwchemrc is: \begin{verbatim} ffield amber -amber_s /msrc/proj/nwchem/share/amber/amber_s/ +amber_s /msrc/proj/nwchem/share/amber/amber_s/amber99.par amber_x /msrc/proj/nwchem/share/amber/amber_x/ -amber_u /usr/people/d3j191/data/amber/amber_u/ +amber_u /usr/people/username/data/amber/amber_u/ spce /msrc/proj/nwchem/share/solvents/spce.rst charmm_s /msrc/proj/nwchem/share/charmm/charmm_s/ charmm_x /msrc/proj/nwchem/share/charmm/charmm_x/ @@ -345,15 +367,18 @@ Currently \amber\ and \charmm\ are the supported force fields. A default force field may be specified in the file \$HOME/.nwchemrc. \begin{verbatim} -standard -extensions -user -temporary +standard [] +extensions [] +contributed [] +user [] +temporary [] +current [] \end{verbatim} The user can explicitly specify the directories where force field specific databases can be found. These include force field standards, -extensions, user preferences and temporary database files.\\ +extensions, quality assurance tests, user preferences, temporary , and +current database files.\\ Defaults for the directories where database files reside may be specified in the file \$HOME/.nwchemrc for each of the supported force fields. Fragment, segment and sequence files generated by the \prepare\ module are