This mdin seems like a fast-warming regime that I would hesitate to
even call equilibration:
irest = 0,
...
tempi = 300.0,
temp0 = 300.0,
Have you looked at your structure to see if it's reasonable?
Normally one equilibrates by slow warming and/or keeping the
solute fixed with restraints.
It will be interesting to see how replicable your results are
in the parallel execution situation.
Bill
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Received on Tue Apr 13 2010 - 10:00:05 PDT
