Sorry, I haven't read the thread for a couple of days...too many projects in parallel, I guesss. :)
Thanks a lot for your answers! It was indeed the LJ cutoff which caused the error. With the following settings, the L-BFGS minimization went allright: vdwtype = Shift rlist = 1.2 rvdw = 1.0 rvdw-switch = 0.8 coulombtype = PME rcoulomb = 1.2 Btw, I've had quit good experience with the l-bfgs minimizer. In some cases, where cg or steep failed, l-bfgs was succeessful. Thanks again, jochen Tsjerk Wassenaar wrote: > Hi Jochen, > > It's probably the rvdw cutoff (from readir.c): > > if (ir->eI == eiLBFGS && (ir->coulombtype==eelCUT || ir->vdwtype==evdwCUT) > && ir->rvdw != 0) { > warning("For efficient BFGS minimization, use switch/shift/pme > instead of cut-off."); > } > > Bummer! > > Tsjerk > > On 10/24/08, Jochen Hub <[EMAIL PROTECTED]> 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? >> >> Cheers, >> Jochen >> >> >> -- >> ************************************************ >> 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 >> > > -- ************************************************ 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