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Message boards : Number crunching : ACEMD4 is out

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[VENETO] boboviz
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Message 62003 - Posted: 5 Dec 2024 | 15:08:42 UTC

Acemd 4

What’s New in ACEMD 4.0.0:

Simplified NNP/MM Simulations: Effortlessly integrate neural network potentials with molecular mechanics, enabling advanced hybrid simulations.
Simplified Input Formats: Quickly configure simulations with the newly supported YAML or JSON file formats, streamlining the setup process.
Enhanced Positional Restraints: New options provide greater precision and control over simulation constraints.
Python API Integration: Run ACEMD directly from Python scripts, enabling tighter integration with custom workflows and tools.
Backward Compatibility: Continue to use your ACEMD 3 inputs without modification, ensuring a smooth transition.

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Keith Myers
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Message 62005 - Posted: 5 Dec 2024 | 21:11:24 UTC - in response to Message 62003.

Acemd 4

What’s New in ACEMD 4.0.0:

Simplified NNP/MM Simulations: Effortlessly integrate neural network potentials with molecular mechanics, enabling advanced hybrid simulations.
Simplified Input Formats: Quickly configure simulations with the newly supported YAML or JSON file formats, streamlining the setup process.
Enhanced Positional Restraints: New options provide greater precision and control over simulation constraints.
Python API Integration: Run ACEMD directly from Python scripts, enabling tighter integration with custom workflows and tools.
Backward Compatibility: Continue to use your ACEMD 3 inputs without modification, ensuring a smooth transition.

Moot point since they haven't released any acemd4 tasks in years.

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KeithBriggs
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Message 62006 - Posted: 6 Dec 2024 | 6:55:07 UTC - in response to Message 62005.

+1

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Message boards : Number crunching : ACEMD4 is out

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