[gmx-users] LR electrostatics in single point energy calculations

Justin Lemkul jalemkul at vt.edu
Thu Jan 16 00:14:55 CET 2014

On 1/15/14, 4:18 PM, rajat desikan wrote:
> Hi Justin,
> Thanks for the reply. So, must I use a separate .mdp file with infinite cutoffs
> for both vdw and coulomb to get all the LR interactions correctly? Can you give
> me specific pointers about the settings?

Infinite cutoffs, zero steps, don't use constraints (so the coordinates don't 
change), then follow 



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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