Re: [AMBER] Simulations without PME

From: Bill Ross <>
Date: Mon, 5 Aug 2019 18:43:09 -0700

For non-periodic calcs, running in vacuum with a huge cutoff would do
it, be sure you are ready to defend it and maybe have a big drop of
water going on.


On 8/5/19 6:18 PM, David Case wrote:
> On Mon, Aug 05, 2019, Tom Kurtzman wrote:
>> Is it currently possible to run simulations without using particle mesh
>> ewald at all? (using full pairwise calculations of electrostatic
>> energies?). With no long range corrections whatsoever?
> Are you thinking of a periodic or non-periodic calculation?
> For periodic calculations, you can set eedmeth=4: this will compute
> pairwise electrostatics out to cut, and nothing beyond that. There will
> be no reciprocal calculation done. (See the manual for details.)
> However, the maximum value for cut+skinnb is still half the box length.
> There is no code in Amber that knows how to compute atom pairs beyond
> the minimum-image convention.
>> The Amber Manual suggests setting the PME cutoff very high.
> Can you say exactly where this suggestion is? Sounds nonsensical to me,
> unless you are dealing with a non-periodic simulation. But I could be
> missing something about why this (seemingly odd) suggestion was made.
> ....dac
> p.s.: just so it is clear to everyone: using eedmeth=4 is *not*
> recommended for any type of routine use, and will generally give very
> bad results if you just turn that option on.
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Received on Mon Aug 05 2019 - 19:00:02 PDT
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