[gmx-users] Warning with L-BFGS minimization

Jochen Hub jhub at gwdg.de
Fri Oct 24 14:56:00 CEST 2008


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?


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

More information about the gromacs.org_gmx-users mailing list