[gmx-users] how many contacts has a certain atom at MD

[Erik Marklund]

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    gmx-users at 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-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>


-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/