Hi gmx-users，
I want to calculate the non-bond interaction (LJ+Coulomb) between solvent and
solvent in pure solvent system.
After the simulation of my pure solvent system, I calculated the interaction
between solvent and solvent using the rerun option of the "mdrun program".
First, I set the energygrps = sol sol in rerun.mdp file.
Then, I make the grompp program like this,
grompp -f rerun.mdp -c conf.gro -n index.ndx -p pure.top -o rerun.tpr
But this step has a fatal error: Atom 1 in multiple energy Mon. groups (1 and
2)
I don't know how to solve the problem and I want to know whether this method
is effective for calculating the interaction between solvent and solvent in
pure solvent system.
Any suggestion will be appreciated.
Jinyao Wang
[email protected]
2009-10-10
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