[gmx-users] links warnangles

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 2 15:53:37 CET 2011

Justin A. Lemkul wrote:


> I've obtained a stable trajectory for a single CHCL3 molecule.  By 
> setting "continuation = no" (so that constraints are not solved before 
> step 0) in the em.mdp file, and then reducing nstlist to 5 in md.mdp, I 

Ack, this should be "continuation = yes."  Sorry for the confusion.  I will copy 
from my .mdp file...I will copy from my .mdp file... :)



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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