RE: amber-developers: Pmemd vs sander

From: Yong Duan <>
Date: Sun, 16 Nov 2003 11:44:31 -0700

Sorry, my earlier message was not clear.

I meant the average energies, could very well be due to the difference
in virial. In one case, the average energy went up and in another went
down, always within 10ps. I understand nobody should expect a perfect
match. Next time, I'd suggest my students not to switch between sander
and pmemd in the middle of run. This should solve their problems :).


> -----Original Message-----
> From:
> [] On Behalf Of Robert Duke
> Sent: Sunday, November 16, 2003 11:57 AM
> To:
> Subject: Re: amber-developers: Pmemd vs sander
> Yong -
> Well, we all have a heck of a time distinguishing between
> roundoff error and
> something real.
Received on Wed Apr 05 2006 - 23:50:07 PDT
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