[gmx-users] problem with energy minimization
hugo at acd.ufrj.br
Mon Dec 17 13:11:31 CET 2001
to perform normal mode calculations, how can I move to double precision?
Thanks for your help,
> this is not an error. it just means that with your present parameters
> you cannot minimize your energy further. And for 99% of all cases,
> e.g. starting an MD ismulation from the resulting structure, this
> already suffice. Only for special purposes (like for example a Normal
> type of calculation) you would need to minimize further, but then you
> a) should not use a cut-off (because you get fluctuations in the
> because of that and b) should probably move to double precision.
> Dr. Bert de Groot
> Max Planck Institute for Biophysical Chemistry
> Theoretical molecular biophysics group
> Am Fassberg 11
> 37077 Goettingen, Germany
> tel: +49-551-2011306, fax: +49-551-2011089
> email: bgroot at gwdg.de
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