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 > > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- ************************************************ 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 ************************************************ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php