[gmx-users] Fwd: LJ cut-offs
jalemkul at vt.edu
Wed Jan 11 13:54:36 CET 2017
On 1/10/17 10:40 PM, Mohsen Ramezanpour wrote:
> Dear gromacs users,
> Please let me know your opinion on the following question:
> Thanks in advance for your comments
While that paper (obviously) focuses on CHARMM, there is a vast amount of
general MD information described in it, as well as cited literature. The
section on nonbonded interactions probably addresses most of what you want to know.
> ---------- Forwarded message ----------
> From: Mohsen Ramezanpour <ramezanpour.mohsen at gmail.com>
> Date: Thu, Jan 5, 2017 at 5:20 PM
> Subject: LJ cut-offs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Dear Gromacs users,
> Every force field has been parametrized with a specific LJ cut-off which
> must be the same for simulations using that force field.
> However, I was wondering if there is any reason why people usually take
> even numbers (e.g. 8-10, 8-12, 10-12 all with a difference of 2) for LJ
> cut-offs in force field development?
> Is there any rule that prohibit the use of 9-10, 9-11, or 11-12 for LJ
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 | (410) 706-7441
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