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

From: David A Case <>
Date: Thu, 5 Nov 2015 07:27:28 -0500

On Thu, Nov 05, 2015, Fabian gmail wrote:
> 1) Run relatively short simulation of one or two drug molecules in pure
> acetone...
> 3) Run all this mixture drug + acetone + water environment and simulate
> the drug + acetone diffusion into the water environment, and hopefully
> learn about the precipitation process. The drug in this way should form
> nanoparticles, and this is the experimental process.

Others may be able to answer here...this is well outside my experience. As I
read your description above, you have "one or two" drug molecules. I'm not
sure how such a system could form nanoparticles.


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Received on Thu Nov 05 2015 - 04:30:02 PST
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