[gmx-users] Electrostatic force cutoffs

Nathan K Houtz nhoutz at purdue.edu
Sun Nov 30 18:47:44 CET 2014

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

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!

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