On Tue, Mar 07, 2017, Alicia Merlino wrote:
> Hi, parameters on AAN are ok I was able to succesfully run a MD of AAN
> itself. But using cuda I've tried different systems and the problem with
> that glycine is the same! Pmemd itself runs ok but we need cuda! We need
> to finish this asap!
It appears that you have an example that appears to run correctly on pmemd but
not on pmemd.cuda. Please use the parmed "checkValidity" run on the prmtop
file to see if it is reporting any errors.
After that, you will have to post an example that illustrates the problem.
I don't think we will be able to debug this just from the general description
you have provided.
....dac
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Received on Tue Mar 07 2017 - 05:30:02 PST
