[gmx-users] Ionic liquid simulation problem

soumadwip ghosh soumadwipghosh at gmail.com
Tue Sep 5 22:24:28 CEST 2017


I am not sure why you used the gmx solvate command for putting the
anionic species in your simulation box. It is meant for filling up the
simulation box with water molceules as the resname 'SOL' in the
topol.top file. Thus when you hit grompp it expects 'SOL' entry in
your topology file, cant find it and prints an error. In my opinion,
one should use the same gmx insert-molecules command for inserting the
anionic part into the box. If you dont want to use water in the
simulation you can proceed without the solvation step but cant use gmx
solvate for inserting anionic species or anything else.

Soumadwip Ghosh
Post Doctoral Research Associate
City of Hope Cancer Research Center
Duarte 91010 CA

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