From NWChem

Viewed 158 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 5
Posts 10
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?

in the .nwchemrc, it should be

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,

Forum >> NWChem's corner >> Compiling NWChem

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC