RE: NAMD with infinite cutoffs?

From: Geist, Norman (norman.geist_at_uni-greifswald.de)
Date: Mon Jun 03 2019 - 23:58:49 CDT

Hey Joshua, exactly, the system should be periodic and with normal
cutoffs, there exist spots within the cell where two solutes don't
fully see each other.

Am Dienstag, den 04-06-2019 um 00:01 schrieb Vermaas, Joshua:

  Hi Norman,

Why not just make your cutoffs unimaginably large and run without
periodic boundary conditions? Is there some part of your system that
to be replicated to infinity.

-Josh
 

 

On 2019-06-03 14:51:22-06:00 owner-namd-l_at_ks.uiuc.edu wrote:

 Hey Brian, thanks for your suggestion, however the fulldirect thing
wont work for me since I have implicit solvent conditions.

Best wishes
Norman Geist

Am Montag, den 03-06-2019 um 20:21 schrieb Brian Radak:

  Look for the "FullDirect" keyword in the user guide and note all of
the caveats.

HTH,
BKR

  On Mon, Jun 3, 2019 at 12:32 PM Geist, Norman wrote:

 Hey there,

is there a possibility to have infinite cutoffs in NAMD. More
specifically, is there a way to consider all interactions without
running into problems with cutoffs to close to the box size?

Regards
Norman Geist

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