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Hello 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 ? There may be some way of teasing this out of the old XPLOR HBONd facility. However, the normal protein topology files no longer even define donors and acceptors, as required by that facility. While this could be built with the tools in Xplor-NIH, you'd probably be best served by using some external program such as HBPLUS, or possibly molprobity or whatif to get this information. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFINHn7PK2zrJwS/lYRArPaAJ0VICV8k+KdwhKQFoFSDG6DfJBewQCdHr41 nnsyHvxX2mh3JOx+SyG09yE= =BMlu -----END PGP SIGNATURE-----
