On Fri, Oct 27, 2017, David Case wrote:
>
> > I was wondering if it is okay to run minimisation and equlibration steps
> > using pmemd.cuda.
>
> Sure--I do that all the time....dac
Let me expand: if you have a bad starting structure, then doing the
initial minimizaton on a CPU may be required. But you will see that an
attempted CUDA run failed in that case.
But for simulations that start (say) from an X-ray structure in the PDB, I
haven't seen reasons not to use pmemd.cuda for everything.
...dac
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Received on Fri Oct 27 2017 - 09:30:02 PDT
