On Wed, Nov 21, 2012, Albert wrote:
>
> I've got a question for the Amber99-ILDN and recent Amber12SB FF. Are
> they good enough for long time scaled MD simulation such as tens of
> microsecond ?
The answer must depend on the type of system (protein?) you are planinng
to simulate, and how you define "good enough". The DEShaw group has
reported long simulations with the ILDN modifications to Amber99SB, and
the modifications involved in ff12SB are of a similar nature. My group
has done a number of 1-2 microsecond simulations of very stable proteins
that show good structural equilibration and no long-term drift, using
ff12SB. But the generic question you proposed is surely unanswerable.
....dac
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Received on Wed Nov 21 2012 - 05:00:02 PST
