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49 lines
2.1 KiB
Text
49 lines
2.1 KiB
Text
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Guide to Installing NWChem Binary Builds
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====================================================
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$Id$
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----------------------------------------------------
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INSTALLING NWCHEM FOR GENERAL SITE USE:
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--------------------------------------
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To extract the tar file you will need to issue one of the following
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commands (or any equivalent variant).
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1) tar xvf nwchem-*******.tar
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2) cat nwchem-******.tar.Z | uncompress | tar xvf -
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3) gunzip -c nwchem-******.tgz | tar xvf -
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After the tar file has been expanded the following file and
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directory structure will exist.
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regular file - ./INSTALL.binbuilds
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directory - ./bin
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directory - ./classes
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directory - ./usr.local.lib.nwchem
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directory - ./etc
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A) The file ./INSTALL.binbuilds is this file you are reading.
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B) The ./bin directory contains the binaries used for the given build
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on the target machine. There will be an nwchem executable and any
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other associated files that are necessary for the target platform.
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C) The ./classes directory has the Java class files for the NWChem
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support tool. This is to be used by the designated point of
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contact at each site. See the description below.
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D) The ./usr.local.lib.nwchem directory has the basis set libraries
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and the default amber and charmm parameter files used for
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molecular dynamics simulations.
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E) The ./etc directory has an executable c-shell script to generate a
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default ".nwchemrc" file that enables nwchem to find the
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usr.local.lib.nwchem files. Each user will need a .nwchemrc file
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to point to these default data files (e.g., those in the directory
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./usr.local.lib.nwchem). The file default.nwchemrc generated by the
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script in ./etc can be used as the target of a symbolic link in
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c-shell each users $HOME directory. Users would have to issue the
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following command prior to using NWChem:
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ln -s /usr/local/NWChem/etc/default.nwchemrc $HOME/.nwchemrc
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Of course users can copy this file instead of making the symbolic
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link described above and change these defaults at their discretion.
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