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

[Fernando Nunes]

Hello,

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
system-solvated-em.tpr









*And the output of the error is: Program gmx grompp, VERSION 5.1.2Source
code file:
/build/gromacs-z6bPBg/gromacs-5.1.2/src/gromacs/gmxpreprocess/toppush.c,
line: 1353Fatal error:Atomtype opls_116 not foundFor more information and
tips for troubleshooting, please check the GROMACSwebsite at
http://www.gromacs.org/Documentation/Errors
<http://www.gromacs.org/Documentation/Errors>-------------------------------------------------------*


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

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

;;;LOAD ATOM TYPES
#include
"/media/fnunes/7ee86f80-6e5d-42c0-aa97-eba3efe53337/OPLS/5CB/mir/testebuilders/atomtypes.itp
#include
"/home/fnunes/simulacao/IL/0.8*2009IL/ITP/BMIM_atomtypes_scale0.8.itp"
#include
"/home/fnunes/simulacao/IL/0.8*2009IL/ITP/DCA_atomtypes_scale0.8.itp"


;;;LOAD MOLECULES *.itp
#include
"/media/fnunes/7ee86f80-6e5d-42c0-aa97-eba3efe53337/OPLS/5CB/mir/testebuilders/RY1Q_23BE1B.itp"
#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"


[system]
; Name
LC, IL, water system

[molecules]
LC xxx
Cation xxx
Anion xxx
SOL    4533

--------------------------------------------------
Thanks in advance for your time reading this

Best Regards
Fernando Nunes