[gmx-users] Umbrella Sampling - gen_temp

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 23 13:01:24 CET 2012

Steven Neumann wrote:
> Dear Justin,
> Can I ask you why didnt you use in your mdp files for umbrella sampling 
> (both MD and NPT):
> gen_temp = 310 ; temperature for Maxwell distribution

I wasn't generating velocities in those steps, and as such, setting gen_temp was 



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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