Thank you very much. best, Olga 2011/2/21 Justin A. Lemkul <[email protected]>
> > g_mindist -on (with suitable index groups) should also do the trick. > > -Justin > > > Erik Marklund wrote: > >> Or g_hbond -contact. Undfortuntely there are still issues with g_hbond at >> the moment. Version 4.0.x seem to work better. >> >> XAvier Periole skrev 2011-02-21 11.37: >> >>> g_dist >>> On Feb 21, 2011, at 11:32 AM, Olga Ivchenko wrote: >>> >>> Dear Gromacs Users, >>>> >>>> I would like to know if there is in gromacs an option how to calculate >>>> how many contacts has a certain atom i(n a molecules of interest) with >>>> water >>>> during the whole MD simulations (or at each step of MD). >>>> Please could you advice me on this? >>>> >>>> best, >>>> Olga >>>> >>>> -- >>>> gmx-users mailing list [email protected] >>>> 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 [email protected]. >>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>> >>> >>> >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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