CCL: Is there a tool to analyze hydrogen bonds like C-H...O



 Sent to CCL by: Jacco van de Streek [jacco.vandestreek++sund.ku.dk]
 > I try to analyze the hydrogen bonds (HBs) like C-H...O in our systems.
 > However, general tools (i.e., g_hbond, vmd) cannot analyze such HBs but O-
 > H...O, N-H...O, O-H...N, N-H...N. Is there such an alternative tool to
 realize it.
 > Please give me some hints. Thanks a lot for any replies.
 Mercury can do this:
 http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/Mercury.aspx
 It is free and it is available for a range of operating systems. It was mainly
 designed for small-molecule crystal structures, but it can also read .pdb and
 .xyz files. By default, it does not display C-H...X hydrogen bonds, but this can
 be changed if you double click on the "H-bond" option in the main
 window. Because H-atoms are generally ill-defined in X-ray structures, they are
 ignored by default but again you can change this in the settings. Mercury can
 only be run interactively, not in command-line mode.
 Best wishes,
 --
 Dr Jacco van de Streek
 Department of Pharmacy
 University of Copenhagen