On Wed, Sep 16, 2015, Mykola Dimura wrote:
> I am using time-averaged distance restraints with Amber an have
> recently found out that time averaging does not work with pmemd.cuda.
I think this is correct, and it looks like a defect in our documentation.
(Others who are more knowledgeable than I am can chime in here, but on
a cursory inspection of the code, it looks like we need to update the manual,
and add a trap in pmemd.cuda to exit with an error message if this sort of
input is encountered, probably near line 1600 or 1630 in nmr_calls.F90.)
Thanks for the report....dac
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Received on Wed Sep 16 2015 - 20:00:04 PDT
