[gmx-users] Drude polarizable simulations

[Justin Lemkul]

On 10/23/17 10:16 AM, limingru wrote:
> Dear gmx user,
> 			 How to carry out Drude polarizable simulations (Drude-2013 force field ) in GMX?  whether it need to modify some parameters in certain force field, if possible, which files need to change? and how to get a itp file of SWM4-NDP? 			Thanks in advance.
>

Example input files are in the SI of our 2015 JCC paper on the 
implementation. All other force field files, etc are available from the 
MacKerell lab website:

http://mackerell.umaryland.edu/charmm_drude_ff.shtml

Do not attempt to run simulations with domain decomposition; it is 
currently broken. OpenMP parallelization works. We are nearing a fix (at 
long last).

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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