diff --git a/INSTALL b/INSTALL index 738c758877..62d9865b58 100644 --- a/INSTALL +++ b/INSTALL @@ -1,5 +1,5 @@ ==================================================== -$Id: INSTALL,v 1.47 2002-04-02 16:06:21 edo Exp $ +$Id: INSTALL,v 1.48 2002-04-03 17:31:24 windus Exp $ ---------------------------------------------------- GUIDE TO INSTALLING NWChem @@ -337,8 +337,10 @@ C) cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem /usr/local/NW D) cd $NWCHEM_TOP/src/basis cp -r libraries /usr/local/NWChem/data - cd $NWCHEM_TOP/src/nwadata - cp -r * /usr/local/NWChem/data + cd $NWCHEM_TOP/src/ + cp -r data /usr/local/NWChem/data + cd $NWCHEM_TOP/src/nwpw/libraryps + cp -r library1 /usr/local/NWChem/data E) Each user will need a .nwchemrc file to point to these default data files. A global one could be put in /usr/local/NWChem/data and a @@ -353,12 +355,20 @@ F) Contents of the default.nwchemrc file based on the above nwchem_basis_library /usr/local/NWChem/data/libraries/ ffield amber amber_s /usr/local/NWChem/data/amber/amber_s/ + amber_x /usr/local/NWChem/data/amber/amber_x/ spce /usr/local/NWChem/data/solvents/spce.rst charmm_s /usr/local/NWChem/data/charmm/charmm_s/ + charmm_x /usr/local/NWChem/data/charmm/charmm_x/ Of course users can copy this file instead of making the symbolic link described above and change these defaults at their discretion. +G) Please note that the .nwchemrc does not handle the pseudopotential + libraries used in the planewave part of the code. The user will + need to set an environment variable, NWCHEM_NWPW_LIBRARY, to the + appropriate location. For example: + setenv NWCHEM_NWPW_LIBRARY /usr/local/lib/NWChem/data/library1/ + BUILDING WITH MPI: ------------------