RE: NAMD with infinite cutoffs?

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Mon Jun 03 2019 - 17:01:53 CDT

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 <norman.geist_at_uni-greifswald.de<mailto:norman.geist_at_uni-greifswald.de>> 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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