Re: [AMBER-Developers] About cutoffs in sander

From: pengfei li <ldsoar1990.gmail.com>
Date: Mon, 13 Mar 2017 21:42:21 -0500

Hi Jason,

Thanks for your reply. I am going to do QM/MM calculations, since CHARMM was used in our group before, I want to use AMBER to do the calculations but use similar conditions. It seems like the CHARMM protocol in our group uses different cutoffs for electrostatics and VDW so I am wondering whether AMBER also has this option available.

Kind regards,
Pengfei

> On Mar 13, 2017, at 9:30 PM, Jason Swails <jason.swails.gmail.com> wrote:
>
> 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 - 20:00:04 PDT
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