[gmx-users] mdp file for system without charges
nedomacho at gmail.com
Wed Apr 8 16:48:54 CEST 2015
coulombtype = cut-off
rcoulomb = [whatever your vdw cutoff is]
It is my understanding that no grid-based PME will be done and for
(nonexistent in your case) electrostatics, the system will rely on the neighbor lists created for
your van der Waals interactions. The Gurus will be here soon. :)
MS> Dear gmx-users,
MS> Could you give me an advice.
MS> I have a system of uncharged LJ particles. How should the
MS> electrostatic part of the mdp file look like for the best
MS> performance. Is it possible to tell GROMACS that it should forget
MS> about electrostatics at all? Or it understands this
MS> by itself and thus the performance is independent on
MS> corresponding parameters set in mdp file?
MS> (I am planning to use GROMACS 5.0.4)
MS> Thank you very much in advance.
MS> Mikhail Stukan, Ph.D.
MS> Senior Research Scientist
MS> Schlumberger Moscow Research
MS> 13, Pudovkina st.
MS> Moscow, 119285
MS> Tel: +7 495 9358200 ext 24017
MS> Fax: +7 495 9358780
MS> mstukan at slb.com<mailto:mstukan at slb.com>
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