[gmx-users] Center of mass: distance restrain for groups

Justin A. Lemkul jalemkul at vt.edu
Mon Sep 26 20:32:25 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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