Re: Strange MD simulation results with GB solvation at high temp.

From: Carlos Simmerling <>
Date: Wed 11 Sep 2002 22:04:44 -0400

As a side note, we've been looking atthe effect of using a cutoff
(in proteins, AMBER7 with GB solvation). We find essentially no
correlation between relative energies of a set of structures without
cutoff and with cutoffs ranging anywhere from 8A to 20A
(using the same set of structures in each case). We are working on a
fix for this but the strongly suggest not using a cutoff with GB.


From: "David A. Case" <>
> I don't know if this is related to your problem, but using the default
> (8 Ang.) is only recommended for PME calculations. Certainly a longer
> would be needed for good simulations with gb.
Received on Wed Sep 11 2002 - 19:04:44 PDT
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