From NWChem
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| 9:31:36 AM PDT - Fri, Apr 3rd 2015 |
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Hi,
Could anyone help me with .nwchemrc?
From the getting started instruction, is that means we should have set the environmental variable for amber_* and etc?
i.e.
in the .nwchemrc, it should be
Quote:username
setenv nwchem_basis_library <location of NWChem installation>/src/basis/libraries/
setenv nwchem_nwpw_library <location of NWChem installation>/src/nwpw/libraryps/
ffield amber
setenv amber_1 <location of NWChem installation>/src/data/amber_s/
setenv amber_2 <location of NWChem installation>/src/data/amber_q/
setenv amber_3 <location of NWChem installation>/src/data/amber_x/
setenv amber_4 <location of NWChem installation>/src/data/amber_u/
setenv spce <location of NWChem installation>/src/data/solvents/spce.rst
setenv charmm_s <location of NWChem installation>/src/data/charmm_s/
setenv charmm_x <location of NWChem installation>/src/data/charmm_x/
Just need to check,
Thanks!
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