Thank you for the helpful information.
I was wondering if there is a section in the amber manual that deals with
the amber20 GPU input file set up specifically? Also, this error seems to
be popping up intermittently - not easy to reproduce.
Please advise.
P.N.
On Fri, Jul 29, 2022 at 12:41 PM David A Case <david.case.rutgers.edu>
wrote:
> On Thu, Jul 28, 2022, Prithviraj Nandigrami via AMBER wrote:
>
> >| WARNING :: The NMR distance restraint between atoms 9524 and 4574 could
> >| be stretched to an unsafe degree. The run will proceed, but
> >| overflow in the force accumulation is possible.
>
> What is the distance (and the distance restraint) between these two atoms?
> The NMR restraints (on GPU) are set up for fairly short distances typical
> of
> NMR. It is likely things will be OK, but you should check your results.
> You seem to be using very large force constants for the distance
> restraints,
> but I can't tell if this is causing the message you receive or not.
>
> ....dac
>
>
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Received on Wed Nov 02 2022 - 19:00:03 PDT
