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
big_energy.out
big.out
big_md.qrs
big_md.out
big.db

amber output files:
mdinfo
big_am.rst
big_am.out

results from *.out files:
 4.269883063E+03  kJ/mol for nwchem single point (1.0205d+03 kcal/mol)
-1.36273E+03 for step 500 of nwchem (-3.2570E+02 kcal/mol)
-2.19845E+03 for step 1500 of nwchem (-5.2544E+02 kcal/mol)
-2.63110E+03 for step 3000 of nwchem (-6.2885E+02 kcal/mol)
 1.0211E+03 kcal/mol for amber single point
-4.6434E+02 kcal/mol for amber 500 steps
-6.4649E+02 kcal/mol for amber 1500 steps
-7.5345E+02 kcal/mol for amber 3000 steps
Note that this is an unzipping of the amino acid chain, so the energy just keeps dropping
