[gmx-users] Warning with L-BFGS minimization
Mark.Abraham at anu.edu.au
Fri Oct 24 16:02:03 CEST 2008
Jochen Hub wrote:
> 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"
More information about the gromacs.org_gmx-users