If you did the MD with periodic system, you should evaluate the energy for
ap the same way. Otherwise it won't be the energies for the conditions you
simulated. I suggest using a similar I out as for md, and look at the imin
flag in sander, specifically the imin=5 option. That is what I would do.
On Sat, Feb 20, 2021, 6:32 PM Vaibhav Dixit <vaibhavadixit.gmail.com> wrote:
> 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
