Hi,
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.
Best,
Kenneth
On Wed, Jun 24, 2020 at 9:28 PM Nada Afiva <nadaafiva.gmail.com> 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
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 24 2020 - 22:00:03 PDT
