[gmx-users] Error message in Energy minimization

[Deep Bhattacharya]

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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