AMBER Archive (2002)

Subject: Re: van der Waals, hydrogen bond energy

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Fri Jun 28 2002 - 19:24:21 CDT


parm94 and parm99 don't have any Hydrogen bonding terms
(by design)

On Fri, 28 Jun 2002, Qing Zhang wrote:

> 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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