Re: [AMBER] Re-scaling masses and kinetic energy in TI calculations

From: David Case <>
Date: Thu, 27 Sep 2018 11:42:42 +0000

On Tue, Sep 25, 2018, Kepa K. Burusco wrote:

> 1) Did I understand right if say that during annihilation/decoupling the
> masses and kinetic energies of appearing/dissapearing atoms are scaled
> according to the lambda value?

I'm probably not the best person to respond here. But I'm pretty sure nothing
like this is done in Amber. Having masses tend towards zero would cause
problems with MD integrators.


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Received on Thu Sep 27 2018 - 05:00:02 PDT
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