Sanku M wrote:
Hi,
I am wondering whether there is any way in GROMACS that one can find
which groups are the main Hbonding partners in a trajectory. For
example, if I simulate a peptide in water, I want to know during the
simulation, which particular atoms in the peptides are making most of
the Hbonds with water as a function of time. I find g_hbond can tell us
the total number of Hbond between two groups as a function of time but,
can it specify which groups are making the Hbonds most of the time ?
Use the output of g_hbond -hbn -hbm.
-Justin
--
========================================
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 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
