[gmx-users] Error message in Energy minimization

[Deep Bhattacharya]

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