Re: Re: Simulation with ammonia

Date: Fri Jun 04 2004 - 17:23:39 CDT

Hi Again,

I gather required parameters from articles on Polymer Consistent Force Field and COMPASS. I think you will find any parameter necessary for ammonia.
I should check for their titles, I will email as soon as I find.


-----Original Message-----
From: Leandro Martinez <>
Date: Fri, 4 Jun 2004 15:13:45 -0300
Subject: Re: namd-l: Simulation with ammonia

  For a simple molecule as amonia you could write
your topology file by hand, that should not be
a problem. However, you should
obtain parameters for amonia. I don't know if there
are charmm parameters for that.


On Friday 04 June 2004 12:53, you wrote:
> Dear all,
> I've tried to make a simulation with ammonia and used PSFGEN to
> produce the PSF file. But now I have the problem, that there is no
> definition for ammonia in the CHARMM Topology File. I would like
> to now if there is a solution to produce this entry without using
> programs like X-Plor or if there is a CHARMM Topology File for
> download which contains entries for ammonia. Thanks for all, Marek.

Chemistry, Junior
Koc University
ICQ #86167698

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