Hello David,
thank you for the answer.
The direct Ewald calculations came to mind in the context
of sophisticated electrostatics for large systems.
That's a pity...
Kind regards
Nick
On Fri, Jun 07, 2019, Nikolay N. Kuzmich wrote:
>
>I am just curious if you have plans to implement direct Ewald calculations
>(ew_type=1)
>in pmemd.cuda in the near future. As follows from the manual, right now it
>is available only in sander.
There are no such plans at present. Direct (or "regular") Ewald is
slowwwww (except for systems with only a small number of atoms), so any
speed advantages that pmemd has over sander would be lost.
Is there a use case for having Ewald calculations in pmemd?
...dac
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Received on Sat Jun 08 2019 - 07:30:02 PDT
