[gmx-users] umbrella simulation

[sreelakshmi ramesh]

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.



-- 
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