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Hello James-- > > I'd like to implement the Hydrogen bonding database potential of > grishaev and Bax (JACS 126 7281 2004) during a structure calculation > in xplor-nih 2-13. I understand it to be the hbdb term. I have > implemented the hbda term of Nico Tjandra and would like to do the > same for the other. I tried to implement it similarly as: HBDB is completely different than the HBDA term. Please have a look at test/hbdb*.inp in the Xplor-NIH distribution. You will need to use the hbdb clause from one of these files. There are two modes: 1) a free mode in which you don't specify h-bonds, they just happen, and 2) a mode in which you specify the bonds. The test codes contain examples of both modes. Hope this helps-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFD7KE9PK2zrJwS/lYRAk2oAJ9w8Ts7XnHbqrmvfagWmHjJbb9tzgCfbBxf HLIw5l6PdMaMH/hYXv4uIBs= =C1Do -----END PGP SIGNATURE-----
