Hello Keith-- > > Do you know how to increase the van der Waals radius of a specific atom in a > molecule without creating a new atom type or changing the radius in the > parameter file?
Yes- using atom-based parameters. (e.g. http://nmr.cit.nih.gov/xplor-nih/doc/current/xplor/node56.html) >From the python interface, please try this: xplor.command(""" parameter nonbond (resid X and name HN) 0.0498 1.4254 0.0498 1.4254 end""") where you must specify X and change VDW parameters as you wish. best regards-- Charles _______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
