Re: [AMBER] Sander bomb: how to create a larger box

From: David A Case <>
Date: Mon, 1 Aug 2016 08:57:05 -0600

On Mon, Aug 01, 2016, Ruth Helena Tichauer wrote:
> It would save me two months' work so I guess I’ll try this out and I
> hope it will work without a huge bias of the results..

Why two months? Generally you should equilibrate the new water box using
MM alone (perhaps with restraints to keep what used to be the QM part fixed.)
Then, go back to the QM/MM calculations.


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Received on Mon Aug 01 2016 - 08:00:05 PDT
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