if you are using the Cornell et al force field (parm94)
then there is no specific Hbond term.
The TIP3 water model gives significant vdw repulsion
that is overcome by strong electrostatic interaction.
This means that your results seem fine.
Carlos
----- Original Message -----
From: "Qing Zhang" <qingzhang_nyu_at_yahoo.com>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Friday, June 28, 2002 6:57 PM
Subject: van der Waals, hydrogen bond energy
> Dear Amber users:
>
> I did a minimization on a system without solvent, and
> the van der Waals energy was negative while hydrogen
> bond energy was zero from sander's output. But after I
> added water box, the van der Waals energy became
> positive and hydrogen bond energy was still zero, even
> after the system was heated up. Does anyone know why?
>
> Thanks,
>
> Qing
>
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Received on Fri Jun 28 2002 - 16:41:11 PDT
