[gmx-users] Energy minimisation problem

[Jussi Lehtola]

On Tue, 2008-05-13 at 14:34 +0100, Kukol, Andreas wrote:
> First try the EM/MD of 1 molecule in vacuum ('ethanol-gas') and check, if it looks reasonable.
> 
> You could also have a look at the definition of ETHH in the GROMOS96 forcefield, e.g. in ffG43a2.rtp. Although this is a united atom topology it might give you clues, if something is wrong.

Thanks, using the vacuum method I seem to get better results.
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50673
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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