Hello Nahsivar--
> Thank you, Dr. Scwhieters. I'm yet to get this working though. If > you would be kind enough to show it from the loading of a PDB file > to calculating most pairwise interaction energies (intra-chain ) > primarily HBond, VdW & may be electrostatics, it would be great. As > am new to applying Xplor for such purposes, this will be a good > start. Moreover, as I found out there are not great many tools that > does this simple energy evaluation that is so regularly done and > hence this example could serve a general purpose as well. Please see the small attached script. It prints out all pairs of atoms with vdw energies greater than a tolerance. It isn't so fast, but will hopefully get you started. Charles
calcEnergyPairs.py
Description: Binary data
_______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
