Carlos Simmerling a écrit:
> did you change the value of NTC between min and md?
>
You are right. I changed ntc and ntf .
During minimisation, I have ntc=1 and ntf=1. During heating, I have
ntc=2 and ntf=2.
So maybe that confirms what I was thinking just before going to sleep (I
think the best
ideas always come at this moment :-) ), that the BOND energy increasing
is due to SHAKE.
As everything seems OK after the equilibration, I guess I do not have to
worry about this stuff.
Am I right ?
Thanks to all of the persons who have helped me,
Fabien
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Received on Wed Oct 20 2004 - 08:53:00 PDT
