On Tue, Sep 15, 2015, MOHD HOMAIDUR RAHMAN wrote:
>
> I have a system that contains Ionic Liquids ( organic cation and inorganic
> anion ) and we are simulating this systems by using Sander module with full
> ewald (by EW_TYPE=1 keyword). The GPU version of simulation module PMEMD is
> not supporting the full ewald method.
There is generally no reason to use Ewald (as opposed to PME) for liquid
state simulations. The sander program retains an Ewald option, but really
only for the purpose of testing and validating PME parameters. PME is
generally both much faster and more accurate than Ewald (unless you use a
*very* large number of k-vectors in the Ewald sum).
Amber has a tutorial on ionic liquids, and more information can be found here:
%A K.G. Sprenger
%A V.W. Jaeger
%A J. Pfaendtner
%T The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic
and Transport Properties of Many Ionic Liquids
%J J. Phys. Chem. B
%V 119
%P 5882-5895
%D 2015
Note that it is not guaranteed that the GAFF force field will perform well
without additional tweaking. (This statement is true for all GAFF
applications, not just for ionic liquids.)
....dac
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Received on Tue Sep 15 2015 - 06:00:03 PDT
