Re: [AMBER-Developers] ewald with no ewald

From: David A Case <>
Date: Mon, 6 Apr 2020 16:40:27 -0400

On Mon, Apr 06, 2020, Adrian Roitberg wrote:
>We need to rescore (imin=5) a trajectory that was originally done using
>However, I need the energy using PBC but just the short range
>electrostatics, no the ewald reciprocal energy.

Set use_pme=0 to skip the reciprocal part. The direct part will still
be subject to the erfc switch. If you want "full" electrostatics out to
the cutoff, also set eedmeth=4.

It should go without saying: don't trust my memory here: run some tests
to check what you are getting.

....good luck...dac

AMBER-Developers mailing list
Received on Mon Apr 06 2020 - 14:00:02 PDT
Custom Search