[Xplor-nih] calculating Hydrogen Bonds in Structures

[Charles at Schwieters.org]

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Hello Again Nah--

> 
> For the structures generated (.sa) or a given pdb, how can the hydrogen bonds
> be calculated using Xplor-NIH (based on the some potential?) ?
> And,  can this Statistic be printed out (along with others say, final radius
> of gyration etc.,)using any script that Xplor might already have, when the
> structures are generated by xplor ?
> 

It was pointed out to me (by Marius) that backbone hydrogen bonds can be
determined and listed by the XPLOR HBDB potential term. You can list
these in the log file with the following code:

protocol.initHBDB(prnfrq=1)
from xplorPot import XplorPot
XplorPot('HBDB').calcEnergy()

 [ this requires Xplor-NIH version 2.20, which will be released in the
 next few days. ]

Getting statistics on this output is another matter.

best regards--
Charles
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