Re: [AMBER-Developers] hydrogen mass repartitioning

From: David A Case <>
Date: Wed, 12 Mar 2014 18:11:26 -0400

On Wed, Mar 12, 2014, Adrian Roitberg wrote:
> As for 'it works' I clearly mean thermodynamics. That I can actually
> justify analytically.

Can you outline this analysis? (I can wait for the manuscript.) But I'm
curious about the math used to model integration errors. Do you rely on a
thermostat to drive things back to equilibrium?

And, in terms of general experience, are people trying this in the NVE


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Received on Wed Mar 12 2014 - 15:30:02 PDT
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