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pkg://nwchem_6.1.orig.tar.gz:100287882/nwchem-6.1/QA/amber-tests/small/  info  downloads

README

This is an ALA dimer

NWChem input files:
small.nw  - nwchem job file
small.pdb - geometry as a PDB file, used by small.nw

NWChem output file:
small_energy.out
small_md.out
small.top
small.seq
small.out
small.nam
small_md.rst
small_md.qrs
small_md.cmd
small.db
small.bsg

Amber input files:
small_am.in  - amber job file
small_am.cor - amber coordinate file
small_am.top - amber topology file

Amber output files:
small_am.out
small_am.rst
mdinfo

Results from *.out files:
-1.374134919E+02 kJ/mol for single point NWChem (-3.2843E+01 kcal/mol)
-1.83007E+02     kJ/mol for 500 steps NWChem    (-4.3740E+01 kcal/mol)
-1.90732E+02     kj/mol for 7000 steps NWChem   (-4.5586E+01 kcal/mol)
-3.2847E+01      kcal/mol for single point Amber
-4.5025E+01      kcal/mol for 500 steps Amber
-4.5867E+01      kcal/mol for 7000 steps Amber
Note that the initial and optimized energies match well
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