[gmx-users] Specifying pair interactions

David Mobley dmobley at gmail.com
Thu Mar 30 19:13:13 CEST 2006


In principle you can override the combination rule stuff by specifying
nonbond_params, although if any of the atoms involved are included in
the [ pairs ] list (if OPLS uses it?) you will also need to make
changes there, as these are also generated by combination rules I


On 3/30/06, Goran Krilov <gkrilov87 at hotmail.com> wrote:
> Hi,
> 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!
> Regards,
> Goran Krilov
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