Re: [AMBER-Developers] About cutoffs in sander

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 13 Mar 2017 22:30:31 -0400

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!
>

‚ÄčNo. 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
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