[gmx-users] Warning with L-BFGS minimization

[Mark Abraham]

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"

Mark