[gmx-users] Atomtype opls_116 not found when runnning GROMPP

Fernando Nunes fj.nunes at campus.fct.unl.pt
Wed Jun 12 19:25:08 CEST 2019


I am trying to start a minimization in gromacs with a system containing  a
LC and a IL, and when I try to introduce water in the system and  minimize,
while running grompp:

  gmx grompp -f em.mdp -c system-solvated.gro -p system-solvated.top -o

*And the output of the error is: Program gmx grompp, VERSION 5.1.2Source
code file:
line: 1353Fatal error:Atomtype opls_116 not foundFor more information and
tips for troubleshooting, please check the GROMACSwebsite at

My topology file is based on a forcefield described in this article
*J. Chem. Theory Comput.*201713126131-6145

This topology file I then made changes in order to have my system described
in it resulting in the following:

; Ionic liquid OPLS-VSIL force field
; Version 2/2018
; Orlando Acevedo
; Email: orlando.acevedo at miami.edu
; Contributors: B. Doherty, X. Zhong
; B. Doherty, X. Zhong, O. Acevedo, Virtual Site OPLS Force Field for
Imidazolium-Based Ionic Liquids,
;     J. Phys. Chem. B, 2018, 122, 2962-2974.
; Values given below for use in GROMACS 5.0.7 and in comments are
traditional OPLS-AA units (e.g., angstroms, kcal/mol, degrees)

#define _FF_OPLS
#define _FF_OPLSAA

;nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1           3        yes        0.5     0.5


#include "/home/fnunes/simulacao/IL/0.8*2009IL/ITP/BMIM_scale0.8.itp"
#include "/home/fnunes/simulacao/IL/0.8*2009IL/ITP/DCA_scale0.8.itp"

#include "oplsaa.ff/spc.itp"

; Name
LC, IL, water system

LC xxx
Cation xxx
Anion xxx
SOL    4533

Thanks in advance for your time reading this

Best Regards
Fernando Nunes

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