Re: Could I run aMD in Drude force field?

From: Brian Radak (
Date: Thu Feb 05 2015 - 13:50:15 CST

Hi Sindy,

Just try it. A large number of sections in the code have catches for
illogical or un-recommended combinations. Unfortunately, the Drude FF is
often one of those options.

 From what I know of Drude, there is no reason these options should
conflict. However, Drude can be somewhat unstable during equilibration
phases when uncommon configurations are encountered. Thus I would
suspect that a rather aggressive acceleration protocol may cause
numerical instability in your simulations. If it works (in the sense
that it runs), be careful with the results and do some sanity checks.


On 02/05/2015 02:14 AM, dream wrote:
> Hello:
> Has anybody done it before? I could just find cMD examples in Drude
> force field. Would there be any problems if I run aMD?
> Thanks
> Sindy

Brian Radak
Postdoctoral Scholar
Gordon Center for Integrative Science, W323A
Department of Biochemistry & Molecular Biology
University of Chicago
929 E. 57th St.
Chicago, IL 60637-1454
Tel: 773/834-2812

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