[gmx-users] problem in prest.mdp file

Bhawana Gupta bhawana.gupta2010 at gmail.com
Thu Nov 6 08:32:11 CET 2008

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)

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.

With Regards
Bhawana Gupta
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081106/0473cda3/attachment.html>

More information about the gromacs.org_gmx-users mailing list