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
[EMAIL PROTECTED], p. 191 50673
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
[EMAIL PROTECTED]
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