[gmx-users] Error message in Energy minimization

[Evan Lowry]

Yes, that is possible. It should run.

Evan L.

On Jul 13, 2016 9:47 AM, "Deep Bhattacharya" <
deep.bhattacharya1991 at gmail.com> wrote:

>

> That would be rcoulumb rvdw and rlist at 1.4.
> Is that possible?
>
> Deep
>
> Sent from my iPhone
>
> > On Jul 13, 2016, at 10:45 AM, Evan Lowry <evanwlowry at gmail.com> wrote:
> >
> > Set rcoulomb=rlist and retry the minimization.
> >
> > Evan L.
> > On Jul 13, 2016 9:38 AM, "Deep Bhattacharya" <hypergenetics at gmail.com>
> > wrote:
> >
> >> Hello,
> >>
> >> This is the error message that I am getting trying to run energy
> >> minimization
> >>
> >> ERROR 1 [file em.mdp]:
> >>  With coulombtype = PME (without modifier), rcoulomb must be equal to
> >>  rlist,
> >>  or rlistlong if nstcalclr=1. For optimal energy conservation,consider
> >>  using
> >>  a potential modifier.
> >>
> >> em.mdp
> >>
> >> ; minim.mdp - used as input into grompp to generate em.tpr
> >> define       =  -DPOSRES -DPOSRES_LIGAND
> >> integrator = steep
> >> emtol = 1000.0
> >> emstep      = 0.01
> >> nsteps = 500000
> >> energygrps              = System
> >> nstlist    = 1
> >> rlist               = 1.4
> >> ns_type    = grid
> >> coulombtype    = PME
> >> rcoulomb    = 0.9
> >> vdwtype        = cut-off
> >> rvdw    = 1.4
> >> pbc    = xyz
> >> epsilon-rf     = 61
> >>
> >>
> >> Please help.
> >>
> >> *Deep S Bhattacharya*
> >>
> >> *Graduate Research Assistant*
> >>
> >> Mohs Biomedical Imaging & Nanotechnology Group
> >>
> >> Pharmaceutical Sciences
> >>
> >> *University of Nebraska Medical Center*
> >>
> >> 4018 Eppley Science Hall  |  Omaha, NE 68198-6805
> >>
> >> office 402.559.4349  | cell 402.906.1640
> >>
> >> deep.bhattacharya at unmc.edu.deep.bhattacharya199@gmail.com
> >> --
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