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Hello James-- > > > And when I run the test minimisation script modified for my > setup. Although the hbdb is called it doesn't calculate the H-bonds > using the free format and the hbdb energy is 0. I also tried segm = > P and nothing either. It's possible a bug in the hbdb term, and possibly some mistake of yours. If you send a complete non-working example to ftp://dcb.cit.nih.gov/pub/schwitrs/incoming/ I will take a look. > > Furthermore, has anybody got it working in the fixed Hbond list mode? > this should work. An example is in the test/hbdb2.inp script. Also, I think the hbdb problems which Matthias Buck encountered have been fixed. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFE2eJHPK2zrJwS/lYRAg2hAJ441dX1VUJWO/IsXr1AVtQQFbE/ZgCcDFqV J8X0ZQyvz+9VHshD9JiyUWY= =ysyN -----END PGP SIGNATURE-----
