[gmx-users] Electrostatic force cutoffs

Mark Abraham mark.j.abraham at gmail.com
Sun Nov 30 20:45:16 CET 2014


On Sun, Nov 30, 2014 at 6:47 PM, Nathan K Houtz <nhoutz at purdue.edu> wrote:

> Hello all,
> I'm wondering if gromacs will allow me to use either a wolf electrostatic
> cutoff method or a damp shifted force cutoff method, similar to what is
> described by C. J. Fennell (2006). (I think the paper is:
> http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581)

I'm not familiar with any of the above, but if it involves only two-body
interactions, then it is straightforward to implement with tabulated
interactions without touching the code (currently only available with the
group cut-off scheme). If it involves anything else, and is not an easily
expressed modification of something you can find in the manual, then it is
probably prohibitively difficult. I guess that's your homework :-)

> If so, are there any tutorials or how-to's on how to implement them?

No. Implementing a high-performance MD implementation is invariably a
custom job, but if you can answer the above questions, then we can point
you in the right directions.


> If it matters, I am attempting to simulate tetrolic acid (also called
> 2-butynoic acid) in a solution of water (Tip3p).
> Thanks very much for your help!
> N.H.
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