vidhya sankar wrote:
Dear Justin Thank you for your previous reply.
As u mailed me already g_mindist of gromacs is the best tool to study
about Hydrophobic contacts.
>From this i got only Average number of contacts. But i need the free
energy of Hydrophobic interaction in energy units . I am doing
umbrella pulling.
Which Method is best to study Hydrophobic interaction energies
That sounds like an application for an MM/PBSA type calculation. This is not
something Gromacs can currently do, but you may be able to port your trajectory
to other software that can. I have no experience doing this; maybe someone else
can comment.
-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
