ACEMD4 is out

Author	Message
[VENETO] boboviz Send message Joined: 10 Sep 10 Posts: 164 Credit: 388,132 RAC: 0 Level Scientific publications	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. ID: 62003 · Rating: 0 · rate: / Reply Quote

Keith Myers Send message Joined: 13 Dec 17 Posts: 1419 Credit: 9,119,446,190 RAC: 891 Level Scientific publications	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. ID: 62005 · Rating: 0 · rate: / Reply Quote

KeithBriggs Send message Joined: 29 Aug 24 Posts: 71 Credit: 3,321,790,989 RAC: 1,408 Level Scientific publications	Message 62006 - Posted: 6 Dec 2024, 6:55:07 UTC - in response to Message 62005. +1 ID: 62006 · Rating: 0 · rate: / Reply Quote