Re: [AMBER] Fwd: NVE GPU question

From: Thomas Cheatham <tec3.utah.edu>
Date: Thu, 22 Jan 2015 15:58:06 -0700 (MST)

> ‚ÄčAh, ew_type=1 means pure Ewald (no PME). So rsum_tol doesn't do what I
> thought it did... I guess dsum_tol is the setting to play with, although
> it's not clear to me that that will improve overall accuracy.
>
> You could also try to set the PME order to 5 or so (I don't think that will
> work with pmemd.cuda, but it should work with pmemd, and hopefully give
> better accuracy in the reciprocal forces).

...and increase FFT grid size (in addition to order) for the
reciprocal...

--tec3

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Received on Thu Jan 22 2015 - 15:30:02 PST
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