[gmx-users] Ionic liquids

Mark Abraham mark.abraham at anu.edu.au
Thu Aug 16 05:07:56 CEST 2007

> On 8/16/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:

> What a coincidence!
> A student in the biology major come to me he want to do simulation with
> ionic liquid.
> I have much doubt about that kind of simulation but becase he is eager to
> do
> it.
> I try to make the solvent by placing the molecules in lattice and run MD
> under pressure coupling.
> Though I am also a beginner in this field, I am not sure of the
> plausiblity
> of this method but it seems to be OK to me.

You'll get something that might resemble an ionic liquid, but unless
you've taken some care to develop parameters so that you can reproduce
some physical observables, you've still got a random number generator.
Developing new types of simulations and force fields is not for beginners.


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