[gmx-users] one component plasma simulations (OCP)
David van der Spoel
spoel at xray.bmc.uu.se
Tue Aug 12 17:23:11 CEST 2008
Argyrios Karatrantos wrote:
> is it possible to do one component plasma (OCP) simulations using gromacs?
> in the one component plasma (OCP) charged particles immersed into a homogeneous
> neutralizing backround.
> so i would guess that the neutralizing backround is the difficult thing for gromacs
> i would appreciate very much if you have any idea of how to do this in gromacs
> thanks very much
What does that mean? Charged particles with screened Coulomb? The PME
algorithm will compensate for a net charge by a neutralizing background
charge. You may also want to check this ref (Phys Rev E *70* pp. 051904
(*2004*), http://folding.bmc.uu.se/david/oldpapers/bergh2004a.pdf) where
we used an inhomogenous electron plasma. This was done in GROMACS but in
a modified version.
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