[gmx-users] Specifying pair interactions

Goran Krilov gkrilov87 at hotmail.com
Thu Mar 30 18:58:15 CEST 2006


I am using the OPLSAA forcefield to simulate a system consisting of a 
solvated nanotube and
a polymer. While I am using the OPLSAA forcefield to treat polymer-polymer 
and polymer-water interactions, the water-nanotube LJ pair interactions, and 
the nanotube bonding interactions
need to be treated differently from the standardOPLSA combination rules. I 
tried to put these in explicitly in the [nonbond_params] section of the 
topology file, but these values seem to be overriden by the combination-rule 
specified OPLSAA values. How can I accomplish this? Thanks!

Goran Krilov

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