RE: amber-developers: Pmemd vs sander

From: Yong Duan <>
Date: Sun, 16 Nov 2003 13:26:58 -0700

For new students, they'd be horrified to see their beloved trajectories
showed up an abrupt drop (or rise) in the average energies that differ
by more than the level of fluctuation. I suspect some reviewers may feel
the same. But so long as we are sure about and can document the cause of
the changes, we should be o.k.

On the other hand, it probably deserves a little investigation if we can
only speculate what could have happened.


> differing numbers of
> processors or architectures within a given "project" or "trajectory"?
Received on Wed Apr 05 2006 - 23:50:06 PDT
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