Re: [AMBER] Equilibrium temperature is higher than the target temperature in Langevin dynamics

From: David A Case <>
Date: Fri, 27 Nov 2015 08:14:43 -0700

On Fri, Nov 27, 2015, jinfeng liu wrote:

> Do you think
> there is a serious problem here with TIP3P water model but without shake ?

Yes. Learn what you can from the simulations you have done, but give serious
consideration to re-running things with a better water model.


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Received on Fri Nov 27 2015 - 07:30:03 PST
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