IUBio GIL .. BIOSCI/Bionet News .. Biosequences .. Software .. FTP

Problems with hydrogens

James Raftery jrtest at spec.ch.man.ac.uk
Thu Jan 28 04:42:41 EST 1999

Hi Steffen,
          By default the script almost certainly uses a topology file that
defines only the H bonding hydrogens, and this determines which Hs are added.
If you want all the hydrogens use the topology file (along with its associated
parameter file) provided originally for NMR whose name escapes me at the moment
but has something obvious in the name like allh.
James Raftery
Structural Chemistry Department|E-Mail:jrtest at spec.ch.man.ac.uk
Manchester University          |   FAX:0161-275-4734
Manchester M13 9PL             |  Tel.:0161-275-4700

More information about the X-plor mailing list

Send comments to us at archive@iubioarchive.bio.net