Re: Simulation with ammonia

From: Leandro Martinez (
Date: Fri Jun 04 2004 - 13:13:45 CDT

  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.

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