Re: [AMBER] pmemd.cuda for heating and equilibration?

From: Kenneth Huang <>
Date: Thu, 25 Jun 2020 00:44:11 -0400


You can actually use pmemd.cuda for heating/equilibration (I'm not sure
about minimization). From a workflow POV, it works fine if you don't think
your system will blow up in heating and have a stable box density volume.
If it doesn't, you get an error message about the periodic box changing too
much. In the case it happens, you can just restart till it works, or just
shift to pmemd till the box volume/density equilibrates out.



On Wed, Jun 24, 2020 at 9:28 PM Nada Afiva <> wrote:

> Daer Amber,
> I heard that pmemd.cuda only use for production step.
> My question is why pmemd.cuda can not be used for minimization,
> heating, and equilibration steps in MD?
> Thank you in advance.
> Best,
> Nadaafiva
> _______________________________________________
> AMBER mailing list

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Received on Wed Jun 24 2020 - 22:00:03 PDT
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