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
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:
 4.266015438E+03 kJ/mol for NWChem single point (10.1960E+02 kcal/mol)
-1.29173E+03     kJ/mol for 300 steps NWChem    (-2.0873E+02 kcal/mol)
-2.70772E+03     kJ/mol for 1500 steps NWChem   (-6.4716E+02 kcal/mol)
-2.70992E+03     kJ/mol for 3000 steps NWChem   (-6.4769E+02 kcal/mol)
 9.4289E+02 kcal/mol for amber single point
-4.5606E+02 kcal/mol for amber 300 steps
-6.4034E+02 kcal/mol for amber 1500 steps
-6.4192E+02 kcal/mol for amber 3000 steps
Note that they match, but I had to limit NWChem's maximum step size to get this
