Re: [AMBER-Developers] hydrogen mass repartitioning

From: David A Case <>
Date: Wed, 12 Mar 2014 15:17:38 -0400

On Wed, Mar 12, 2014, Adrian Roitberg wrote:

> I agree with Scott
> When we started looking into this, my idea was that either
> a. it breaks, so we say bad things about other programs
> or
> b. it works, so we gain a factor of 2 in speed..
> a.

So, is the final "a." your initial, or your choice between the two
alternatives listed above?

Further, the "it works" might be true in a thermodynamic sense (==correctly
samples the Botzmann distrbution), or might also be true in a kinetic sense
(==rates of hopping among basins is roughly unchanged as well).


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