Re: [AMBER] How to choose between implicit and explicit solvent

From: David A Case <>
Date: Wed, 4 Nov 2015 13:07:04 -0500

On Wed, Nov 04, 2015, Fabian gmail wrote:
> I want to simulate a drop of acetone + water +drug which actually will
> have millions of water + acetone molecules, that cannot be simulated
> explicitly of course, so are there models for implicit for mixed acetone
> + water solvent? Or can that be produced?

Why do you need "millions" of water and acetone molecules? How many drug
molecules do you expect to have in any single simulation?

It's not hard (or all that expensive) to simulate mixed liquids, and using
thousands of solvent molecules is generally quite accurate.

If you really need an implicit model, check out CosmoRS.


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Received on Wed Nov 04 2015 - 10:30:03 PST
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