Quoting maria goranovic <[EMAIL PROTECTED]>: > Yes, I looked into that. But could not find any information about how to > include new acceptor or donor atoms. Could you please be more specific ? > Thank you !
These are probably defined in the source code, but I'll admit that I have never gone looking for them. You could modify the code, but I'd hate to think that you'd have to recompile each time you want to analyze a different system :-) Aside to the developers: Maybe interactive selection of atom types for H-bond analysis could be a future feature? -Justin > > On Thu, Apr 17, 2008 at 12:34 PM, Justin A. Lemkul <[EMAIL PROTECTED]> wrote: > > > Quoting maria goranovic <[EMAIL PROTECTED]>: > > > > > Dear All, > > > > > > Where are the donor and acceptor atoms defined for the g_hbond analysis > > ? I > > > was trying to calculate h-bonds between a peptide and a popc bilayer, > > but > > > there are no acceptor or donors listed for POPC. How can one change this > > ? > > > > Have a look at g_hbond -h > > > > -Justin > > > > > > > > Sincerely, > > > -Maria > > > > > > -- > > > Maria G. > > > Technical University of Denmark > > > Copenhagen > > > > > > > > > > > ======================================== > > > > Justin A. Lemkul > > Graduate Research Assistant > > Department of Biochemistry > > Virginia Tech > > Blacksburg, VA > > [EMAIL PROTECTED] | (540) 231-9080 > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ > > > > ======================================== > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > -- > Maria G. > Technical University of Denmark > Copenhagen > ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
