[gmx-users] problem in prest.mdp file

[Jochen Hub]

Bhawana Gupta wrote:
> hello everybody,
> I m sending this mail just to ask u problem which i m facing which using
> command for grompp prest.mdp
> Error is
> Program grompp, VERSION 4.0
> Source code file: futil.c, line: 527
> 
> Fatal error:
> Library file posre.itp not found in current dir nor in default directories.
> (You can set the directories to search with the GMXLIB path variable)

You probably try to include a "posre.itp" in your topology (check for
#include "posre.itp") but it is not present in the current directory.

> 
> They are also saying that
> NOTE 1 [file *_md_water_prest.mdp, line unknown]:
>   The Berendsen thermostat does not generate the correct kinetic energy
>   distribution. You might want to consider using the V-rescale thermostat.

Better use the V-rescale thermostad.

Best,
Jochen

> 
> Please Please help me as soon as possible.
> 
> With Regards
> Bhawana Gupta
> 
> 
> 
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-- 
************************************************
Dr. Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
Tel.: +49 (0)551 201-2312
************************************************