Re: AMBER: difference of energy in sander and nmode in amber 7

From: sebnem <sebnem.mercury.chem.pitt.edu>
Date: Wed, 17 Aug 2005 13:51:15 -0400 (EDT)

Hi,
Thanks a lot for your suggestion, but i need to use either ibelly or ntr
in nmode, in order to have something consistent with sander. I need nmode
for second derivative calculation. So i have to find a way to bring nmode
and sander to the same place. Please help me!
thanks in advance,
sebnem

> I think the belly option is implemented differently in nmode and in
> current versions of sander. This means that some terms that would be
> fixed are eliminated from nmode but not from sander.
>
> Try to run without the belly option to see if this helps clear things
> up.
>
> ...good luck...dac
>
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Sebnem Essiz


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Received on Wed Aug 17 2005 - 19:53:01 PDT
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