Re: three-site carbon monoxide model

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Thu May 27 2004 - 17:12:22 CDT

Hi,

You could probably look at the charmm par.inp and top.inp files and see
how tip5p is parameterized.

Brian

On Thu, 27 May 2004, ELENA JEAN LEVIN wrote:

> Hi,
>
> I would like to run a simulation using a three-site model for carbon
> monoxide, with point charges on the C and O atoms and a third
> point charge located at the center of mass. Is it possible to do this
> in NAMD? If I used a dummy atom, how would I constrain it to the
> center of mass of the CO molecule?
>
> Thanks,
>
> Elena Levin
>
>
> Department of Biochemistry
> University of Wisconsin Madison
>

*****************************************************************
**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
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