Dear All,
I run Umbrella sampling simulation in both SANDER.MPI and PMEMD. I realized that
the values of the restraint are different (diff. range 0.05 - 1.00) although the
simulation system is literally the same.
I suspect this to be inherent to SANDER and PMEMD numerical implementation
best wishes
Fatima
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Received on Sun Aug 31 2008 - 06:07:29 PDT
