H-bonds in XPLOR.

Serge Smirnov L. serge at AMADEUS.PHARM.SUNYSB.EDU
Mon Oct 16 09:13:29 EST 1995

Dear XPLORers!

I've got a question trying to figure out how XPLOR really calculates Hydrogen
Bonds energy. Namely, if the program is given by four relevant atoms (donor,
hydrogen, acceptor, acceptor_antecedent) it uses all of them to calculate
h-bond energy term depending on donor-acceptor distance and two angles
(donor-hydrogen-acceptor and hydrogen-acceptor-antecedent).

The question is what XPLOR does if it's given by _NO_ acceptor_antecedent
(topology statement: ACCEPTOR acceptor_name NONE).

Thanks a million for any comments,
Serge Smirnov

More information about the X-plor mailing list