On Mon, Mar 13, 2017 at 1:06 PM, pengfei li <ldsoar1990.gmail.com> wrote:
> Hi Everyone,
>
> Can sander deal with different cutoffs for electrostatic and VDW
> interactions? Thanks!
>
No. But pmemd can, I think.
What's the use-case here? If you use PME, the cutoff doesn't have an
appreciable effect on the electrostatics -- it just affects the split
between the direct and reciprocal space contributions. So you really only
need to consider L-J accuracy when picking a nonbonded cutoff. You can
test this with pmemd, but I don't think you gain much efficiency by using
different cutoffs for L-J vs. electrostatics...
Good luck,
Jason
--
Jason M. Swails
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Received on Mon Mar 13 2017 - 20:00:03 PDT
