Aw: [gmx-users] Umbrella sampling- force vs time plots
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.
View this message in context: http://gromacs.5086.x6.nabble.com/Umbrella-sampling-force-vs-time-plots-tp5009709p5009720.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-users