[gmx-users] Drude polarizable simulations

Justin Lemkul jalemkul at vt.edu
Mon Oct 23 16:18:20 CEST 2017

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:


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 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


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