Re: [gmx-users] Warning with L-BFGS minimization

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

Re: [gmx-users] Warning with L-BFGS minimization

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 <[E

RE: [gmx-users] Warning with L-BFGS minimization

Hi, The problem is you vdwtype setting, not coulombtype. Berk > Date: Fri, 24 Oct 2008 16:08:14 +0200 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Warning with L-BFGS minimization > > Mark Abraham wrote: > > Jochen Hub wrote: > &

Re: [gmx-users] Warning with L-BFGS minimization

Jochen Hub wrote: 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

Re: [gmx-users] Warning with L-BFGS minimization

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 >> coul

Re: [gmx-users] Warning with L-BFGS minimization

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