Mark Abraham wrote: > Jochen Hub wrote: >> Hi, >> >> with l-bfgs minimzation, grompp always reports >> >> WARNING 1 [file em.mdp, line unknown]: >> For efficient BFGS minimization, use switch/shift/pme instead of >> cut-off. >> >> even if the mdp gives >> ; Method for doing electrostatics >> coulombtype = PME >> rcoulomb_switch = 0 >> rcoulomb = 1. >> >> I could't find anything on that in the archive. Is that a known issue? > > Maybe it's case-sensitive... try "pme"
No, same warning. :-( Jochen > > Mark > _______________________________________________ > gmx-users mailing list [email protected] > 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 [email protected] 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
