Goran, 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 think.
David On 3/30/06, Goran Krilov <[EMAIL PROTECTED]> 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 > > _________________________________________________________________ > Is your PC infected? Get a FREE online computer virus scan from McAfee(r) > Security. http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963 > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
