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 ?
On Thursday, April 17, 2014 3:18 PM, Charles Schwieters
<char...@schwieters.org> wrote:
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
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