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 -------------- next part -------------- A non-text attachment was scrubbed... Name: calcEnergyPairs.py Type: application/octet-stream Size: 694 bytes Desc: not available URL: <http://cake.cit.nih.gov/pipermail/xplor-nih/attachments/20140416/0a1b4926/attachment.obj>
