Dear Amber users,
I perfomed three time the same PMF calculation on the same complex (a drug
and receptor) but using amber8, amber9 and amber10. In each case, PMF was
evaluated from the WHAM post-processing. For all my calculations parameters
were strictely the same (same condition, same time simulation, same windows,
same constraint force, ...)
For all simulations, dissociation pathways were similar but PMF values
obtained with amber8 were twice those obtained with amber9 or amber10.
Where is the mistake ?
Thanks very much.
Philippe
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Laboratoire de Chimie de Coordination/CNRS
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CNRS / Laboratoire de Chimie de Coordination
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Received on Wed Feb 18 2009 - 01:21:07 PST
