| 3:21:02 PM PDT - Fri, Aug 19th 2011 |
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And your PDB or other starting files? I want to try and reproduce the problem with your input data.
Thanks,
Bert (bert.dejong@pnnl.gov)
Quote:Ssk87 Aug 9th 8:44 pmMy input deck used for running NWCHEM
memory heap 2 mb stack 1024 mb global 24 mb
start job
prepare
system mache_md
end
task prepare
md
system mache_md
equil 0 data 10
isotherm 298.15 trelax 0.1 0.1
isobar
record rest 0
pme grid 96 order 4
end
task md dynamics |