On Wed, Oct 07, 2020, An Ta wrote:
>
>I have just found a post from 2013. Turns out having this information
>printed out using PMEMD.CUDA is not possible. However, in the post (pasted
>below) there was mention of a patch that "tweaks the constant pressure
>algorithm" for the GPU code. Does anyone know if this patch has been
>implemented? If so, what has changed?
I'm guessing this is referring to implementation of the Monte Carlo
barostsat (barostat=2), which is now the most commonly-used option,
since it is both faster and preserves the proper equilibrium volume
fluctuations. It may not help you, however, since one of its selling
points is that it avoids the computation of virials.
....dac
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Received on Fri Oct 09 2020 - 05:30:03 PDT
