Aw: [gmx-users] Umbrella sampling- force vs time plots
rookie417
lsurampu at tulane.edu
Wed Jul 10 01:38:55 CEST 2013
Thanks Justin and Stephan,
One more question, while pulling from the interior of a multiple monomer
micelle structure, I used higher force constants (5000 kJ/mol/nm^2) for
position restraints on the reference group to keep the system intact. I am
assuming that I have to use different pull_k1 for inside and outside the
structure, due to the nature of interactions. Is that correct? I was also
wondering how g_wham evaluates the PMF for the multiple interactions inside
the system considering the position restraints and pull force constant.
Thanks again!!
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