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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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Acemd vs openMM: simulation reproducibility? #1097

Closed H-EKE closed 3 weeks ago

H-EKE commented 3 weeks ago

Hi,

I was wondering if you have any benchmarks/experience/opinion about reproducibility between OpenMM and ACEMD using the same force field?

Thanks in advance

giadefa commented 3 weeks ago

it's the same backend right now. We work in OpenMM as well.

On Thu, 7 Nov 2024 at 05:26, Heke @.***> wrote:

Hi,

I was wondering if you have any benchmarks/experience/opinion about reproducibility between OpenMM and ACEMD using the same force field?

Thanks in advance

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H-EKE commented 3 weeks ago

Thanks!