> type = 'TEMP0', istep1 = 1, istep2 = 500, value1 = 0.0, value2 =300.0,
> irest = 0, ntx = 1,
This is warming the system too quickly - see FAQ on equilibration.
> ntc = 1, ntf = 1,
> dt = 0.0020,
For 2fs time steps, NTC=NTF=2 is appropriate, or use 1fs time steps.
Bill Ross
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Received on Tue May 04 2004 - 17:53:01 PDT
