[gmx-users] Error message in Energy minimization

[Evan Lowry]

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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