[gmx-users] using charmm36 force field with gromacs

[Erik Marklund]

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,
Erik


lincs_iter    = 1                    ; accuracy of LINCS
lincs_order    = 4                    ; also related to accuracy
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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
http://mackerell.umaryland.edu/~jalemkul

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