Justin A. Lemkul wrote:
Li, Hualin wrote:
I am sorry about the last post, I mean "I am not sure about the word
"pull umbrella", is this command used in free energy
calculation to do the sampling ? I am not doing the free energy
calculation, should I change something in the mdp file to modify it
please?
Using "pull = geometry" simply applies a harmonic potential between the
Sorry, that should read "pull = umbrella" :)
-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
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