[gmx-developers] Implementation of H-bond analysis

Emanuel Peter Emanuel.Peter at chemie.uni-regensburg.de
Wed Feb 11 18:38:59 CET 2009

Dear developers,

I try to implement the h-bond-analysis tool 'g_hbond or gmx_hbond' into
mdrun in order to get a dynamic analysis (index list with option -hbn)
during my MD-run.
At the moment I don't know how to put this function dump_hbmap into
I tried to declare everything in the right way and wrote this function
below the function write_traj in md.c .
The compiling produced errors until now and I do not know how to get
I want to make a donor -hydrogen- acceptor list after every nth step in
the simulation, so I thought it was the best to do this after the
function write_traj or in write_traj after the function write_trn.

I have to say that I am not a professional with c++ programming
language, so could anyone tell me in what way I have to proceed?

Good bye,


More information about the gromacs.org_gmx-developers mailing list