On 10/28/16 2:48 PM, Xianchi Dong wrote:
Thanks for your reply.
Do I need to copy the ff file to any folder?
Either the working directory or $GMXLIB, like any other force field.
-Justin
Best,
Xianchi
On Oct 28, 2016, at 1:56 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 10/28/16 1:39 PM, Xianchi Dong wrote:
Dear all,
Does anyone have a detailed protocol to install Drude polarized force field on
Gromacs?
There's nothing special about installation or use:
http://mackerell.umaryland.edu/charmm_drude_ff.shtml
Be aware that runs using domain decomposition may crash due to an as-yet
unresolved bug. I'm working on it, but it's below certain other priorities at
the moment. OpenMP runs are fine.
-Justin
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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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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