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nwchem_6.1.orig.tar.gz

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Filename:nwchem_6.1.orig.tar.gz

/nwchem-6.1/QA/amber-tests/README

The dotests.msub MOAB script runs a bunch of NWChem and Amber runs, you might have to
edit it to set the right path and account number.  The resulting test.out.* file
should be empty when the job completes.

Each one of these subdirectories is a seperate test with its own README file.
big: amino acid sequence
big.shake: amino acid sequence, which shake enabled
ethane: single ethane molecule
ethane
more»

/nwchem-6.1/QA/amber-tests/big.shake/README

This is a series of amino acids, with SHAKE ON

NWChem input files:
big.nw     - nwchem input deck
big.pdb    - pdb file with geometry

amber input files:
big_am.in  - amber input deck
big_am.top - amber topology file
big_am.cor - coordinates

NWChem output files:
big.seq
big.nam
VAL.mat
THR.mat
SER.mat
PHE.mat
MET.mat
LEU.mat
ILE.mat
GLU.mat
big.top
big_md.rst
big_md.cmd
big.bsg
ASP.mat
ASN.mat
A
more»

/nwchem-6.1/QA/amber-tests/big/README

This is a series of amino acids

NWChem input files:
big.nw     - nwchem input deck
big.pdb    - pdb file with geometry

amber input files:
big_am.in  - amber input deck
big_am.top - amber topology file
big_am.cor - coordinates

NWChem output files:
big.seq
big.nam
VAL.mat
THR.mat
SER.mat
PHE.mat
MET.mat
LEU.mat
ILE.mat
GLU.mat
big.top
big_md.rst
big_md.cmd
big.bsg
ASP.mat
ASN.mat
ARG.mat
ALA.mat

more»

/nwchem-6.1/QA/amber-tests/ethane+/README

This is an Ethane 4 plus ion, that NWChem generates new data for

NWChem input file:
ethplus.nw   - 
more»

/nwchem-6.1/QA/amber-tests/ethane/README

This is an Ethane molecule, that NWChem generates new data for

NWChem input file:
eth.nw   - nwchem
more»

/nwchem-6.1/QA/amber-tests/methanol/README

This is a solvent only NWChem run

NWChem input files:
meoh.nw  - nwchem input deck
meoh.pdb - EMPTY
more»

/nwchem-6.1/QA/amber-tests/small/README

This is an ALA dimer

NWChem input files:
small.nw  - nwchem job file
small.pdb - geometry as a PDB 
more»

/nwchem-6.1/QA/tests/dft_bsse/README

========= Dummy centers vs Ghost centers ==========
==== The Characters
Originally dummy centers (na
more»

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