[gmx-users] using charmm36 force field with gromacs

Erik Marklund erik.marklund at chem.ox.ac.uk
Tue Nov 3 23:53:52 CET 2015

Use constraints = h-bonds

You'll get incorrect balance of 1-4 interactions if you constrain all bonds with CHARMM.

Interesting. Can you please elaborate Justin?

Kind regards,

lincs_iter    = 1                    ; accuracy of LINCS
lincs_order    = 4                    ; also related to accuracy

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu<mailto:jalemkul at outerbanks.umaryland.edu> | (410) 706-7441

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