[AMBER] Getting free energy (difference) from GPU simulations

From: yunshi11 . <yunshi09.gmail.com>
Date: Thu, 4 Aug 2016 09:18:05 +1000

Hello List,

>From the AMBER 16 manual, I understand that thermodynamic integration and
free energy perturbation are not supported for GPU simulations. Does this
mean I can only calculate free energy (difference) from steered MD and
umbrella sampling when using GPU?

There seems to be no mentioning of linear interaction energy or
temperature-based REMD?

Thanks for any advice,
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Received on Wed Aug 03 2016 - 16:30:03 PDT
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