[gmx-users] Electrostatic force cutoffs
Nathan K Houtz
nhoutz at purdue.edu
Mon Nov 24 18:01:57 CET 2014
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!
More information about the gromacs.org_gmx-users