[gmx-users] problem in prest.mdp file
bhawana.gupta2010 at gmail.com
Thu Nov 6 08:32:11 CET 2008
I m sending this mail just to ask u problem which i m facing which using
command for grompp prest.mdp
Program grompp, VERSION 4.0
Source code file: futil.c, line: 527
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)
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.
Please Please help me as soon as possible.
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