Re: [AMBER] how to create a 20% or 30% acetone / water equilibrated solvent box

From: David A Case <>
Date: Thu, 12 Nov 2015 13:39:41 -0500

On Thu, Nov 12, 2015, Fabian gmail wrote:
> I would like to create different solvent boxes and then run MD with
> them, is there any protocol that describes in detail how to do it
> properly?

Amber doesn't really have tools for this. Try packmol to get the starting
coordinates. Then run MD as you would for a pure solvent.


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Received on Thu Nov 12 2015 - 11:00:03 PST
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