[gmx-users] umbrella simulation

sreelakshmi ramesh mail2sree at gmail.com
Thu Dec 27 05:20:03 CET 2012

Dear all,
          I am trying to do umbrella sampling on beta hairpin system. The
system has five native hydrogen bonds. I want a free energy curve as a
function of sum of these native backbone hydrogen bond distances.I know i
can pull any of these hydrogen bond completely and get the windows and run
seperate umbrella on each windows.
But what i need is free energy as sum of all 5 backbone hydrogen bond
distance. Is it possible to get it done by umbrella sampling.

any help appreciated,
Thanks and regards,

Sree lakshmi ramesh
Ph.D student
Center for Computational Natural Sciences and Bioinformatics
International Institute of Information Technology, Hyderabad
Gachibowli, Hyderabad 500032
ph: +91 40 66531919
mob:+91 9502753353

More information about the gromacs.org_gmx-users mailing list