On Mon, Apr 06, 2020, Adrian Roitberg wrote:
>
>We need to rescore (imin=5) a trajectory that was originally done using
>PBC/ewald.
>
>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
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Received on Mon Apr 06 2020 - 14:00:02 PDT
