Dear all, I have two questions about the python interface :
(1) I am able to integrate Alex Grishaev's HBDB potential using initHBDB in the python interface. Is there a way to include the HBDB potential information in the reported structure? In the regular xplor interface, this is done by issuing this command : hbdb print end (2) I am able to modify the HBDB parameters in initHBDB function in protocol.py. Is there a way to change these parameters through the python interface of a run script instead? thanks very much, Justin -- =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Justin L. Lorieau, PhD National Institutes of Health Laboratory of Chemical Physics, NIDDK Building 5, Room B1-27 Bethesda, Maryland 20892 W : 301.451.3828 E : [EMAIL PROTECTED] : [EMAIL PROTECTED] _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
