Hi Justin Thanks, that's what I thought. Is there a need to define a hydrogen-acceptor distance as well. I read in a few articles that this was the case, usually 0.25nm ?
Cheers Gavin Justin Lemkul wrote: > > > On 10/5/12 7:20 AM, Gavin Melaugh wrote: >> Hi all >> >> I am using g_hbond to calculate the number of hydrogen bonds in an >> alcohol system. I am using >> the following command: >> >> g_hbond -f traj.trr -nonitacc >> >> I am slightly confused about the cut off r. Using the above command, is >> the default cut-off r (0.35nm) for the donor-acceptor distance or the >> hydrogen-acceptor ? >> > > This is controlled by the -da switch. The default is donor-acceptor; > if one uses g_hbond -noda, then the cutoff is applied to the > hydrogen-acceptor distance. > > -Justin > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists