[gmx-users] Help with Umbrella Sampling

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 31 12:38:12 CEST 2011

Raghuvir R S Pissurlenkar wrote:
> Dear Justin
> I removed the constrain on the DPPC molecules, however I find still 
> LINCS errors are prominent
> Any alterative can I try

Reduce the pull_rate.  If you pull too fast, your system cannot adapt properly 
to the collisions that are induced by the artificial force.



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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