Navjeet Ahalawat skrev 2010-10-22 10.46:
Hi.. all
I would like to calculate the hydrogen bond correlation function
C(tau) for protein water hbonds and water-water hbonds. In the manual
it is written that using g_hbonds one can calculate C(tau), however it
does not say clearly how to calculate the C(tau) between different
groups present in the system for e.g. protein-water, water-water etc.
Any help in this regard would be highly appreciated.
Thanks and regards,
Navjeet Ahalawat
It finds the hydrogen bonds between the groups that you select, then
uses the resulting hydrogen bond existence function to calculate C(tau).
In other words, just select the index groups you want and g_hbond will
compute the corresponding acf.
Cheers,
--
-----------------------------------------------
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
[email protected] http://folding.bmc.uu.se/
--
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
