Hello Nahsivar-- > Thank you for the template script to calculate vdW energies of interacting > pairs of atoms from a given PDB file. > I'll try to extend it to calculate other energies such as hydrogen bond > energy etc., > Are there ways to use different forcefields for the same calculations ? >
The easiest way to do that at this point is to rerun the calculation starting with different topology and parameter files. best regards-- Charles _______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
