CCL: Is there a tool to analyze hydrogen bonds like C-H...O
- From: Jacco van de Streek
<jacco.vandestreek^^sund.ku.dk>
- Subject: CCL: Is there a tool to analyze hydrogen bonds like
C-H...O
- Date: Sat, 29 Jun 2013 15:01:57 +0000
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