[gmx-users] Help with Umbrella Sampling

[Justin A. Lemkul]

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

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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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