Sorry if my description wasn't confusing. I did MD with periodic and sp
calculations with nonperiodic system.
Thanks for suggesting, I will try that out.
On Sun, Feb 21, 2021, 03:40 David A Case <david.case.rutgers.edu> wrote:
> On Sat, Feb 20, 2021, Vaibhav Dixit wrote:
> >
> >Now I already have MD and SP (nonperiodic) Es for systems with waterbox
> >sizes 10, 15 and 25A (thus I'm guessing closest in not required now). Can
> >you please suggest, what are probable reasons for the original MAXPR error
> >and how to try to fix it?
>
> You can try to set igb=6. But I'm not sure how you did your MD on the
> nonperiodic systems. If you sure that you have a good water environment,
> then using igb=6 may help.
>
> ....dac
>
>
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Received on Sat Feb 20 2021 - 16:00:02 PST
