[gmx-users] problem with energy minimization

[hugo verli]

Dear Bert,

to perform normal mode calculations, how can I move to double precision?

Thanks for your help,

Hugo.

> 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,
> like
> e.g. starting an MD ismulation from the resulting structure, this
> should
> already suffice. Only for special purposes (like for example a Normal
> Modes
> 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
> energies
> because of that and b) should probably move to double precision.
> 
> 
> 
> Bert
> 
> ____________________________________________________________________________
> 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
> http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
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