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 :).
yong
> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of Robert Duke
> Sent: Sunday, November 16, 2003 11:57 AM
> To: amber-developers.scripps.edu
> 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
