Issues

• Tinker solvent dynamics terminates abnormally during Simulation

  microsoft/AI2BMD#77 · Filter by author Amreen17 opened on Jun 4, 2026

• Tinker Issue

  microsoft/AI2BMD#76 · Filter by author uahqmbbbu opened on Apr 27, 2026

• instructions typo error

  microsoft/AI2BMD#75 · Filter by author Tonystarkw12 opened on Jan 15, 2026

• When creating the Chignolin dataset, in the AIMD section, are there any ORCA input files available for reference?

  microsoft/AI2BMD#74 · Filter by author Lwy440 opened on Jan 7, 2026

• Can I compute the single-point energy of protein like this ?

  microsoft/AI2BMD#73 · Filter by author Eipgen opened on Sep 5, 2025

• Issues with H200

  microsoft/AI2BMD#72 · Filter by author dahaiai opened on Aug 27, 2025

• Chignolin structures

  microsoft/AI2BMD#71 · Filter by author sivadasetty opened on Jul 24, 2025

• Issue running custom system with AI2BMD

  microsoft/AI2BMD#70 · Filter by author tianyi-shui opened on Jul 19, 2025

• Applicability of Visnet to macromolecules？

  microsoft/AI2BMD#69 · Filter by author 193384770 opened on Jun 26, 2025
  1

• Can't run training.py from ViSNet because of PyTroch Lightning.

  microsoft/AI2BMD#68 · Filter by author cap-jmk-real opened on Jun 16, 2025

• There are some questions I hope can be answered.

  microsoft/AI2BMD#67 · Filter by author XIANZHE-LI opened on Jun 14, 2025

• Protein file preparation seems to fail if adding hydrogen atoms

  microsoft/AI2BMD#66 · Filter by author adrienchaton opened on Jun 11, 2025
  4

• [Feature request] Singularity support

  microsoft/AI2BMD#65 · Filter by author Markus92 opened on May 28, 2025

• Thermostat detects a temperature runaway condition, cannot proceed

  microsoft/AI2BMD#63 · Filter by author Jennyhu666 opened on Apr 10, 2025
  2

• melting temperature Prediction

  microsoft/AI2BMD#62 · Filter by author 957-z opened on Apr 10, 2025

• Crashes with sm_120 GPUs

  microsoft/AI2BMD#61 · Filter by author Shirosaru opened on Mar 19, 2025
  4

• I would like to ask how to add small molecule ligands for dynamics simulation?

  microsoft/AI2BMD#59 · Filter by author keisey88 opened on Feb 28, 2025

• How to set NPT as the ensemble and specify the pressure

  microsoft/AI2BMD#58 · Filter by author CalvinGe opened on Feb 25, 2025

• Could you kindly provide the download link for the .tar image file?

  microsoft/AI2BMD#52 · Filter by author keisey88 opened on Jan 12, 2025
  2

• File permission of output files is 'root:root' instead of the current user

  microsoft/AI2BMD#51 · Filter by author Youngerkind opened on Jan 9, 2025
  3

• Indexerror

  microsoft/AI2BMD#50 · Filter by author Liuyang9529 opened on Jan 8, 2025
  2

• I can run the example "chig", but when i run other protein, even if i build a chig protein with water by myself, i met the [Errno 32] Broken pipe

  microsoft/AI2BMD#48 · Filter by author junqili opened on Jan 4, 2025
  3

• TypeError: metaclass conflict: the metaclass of a derived class must be a (non-strict) subclass of the metaclasses of all its bases

  microsoft/AI2BMD#46 · Filter by author thippo opened on Dec 23, 2024
  3

• Is there an online discussion group on WeChat or QQ for AI2BMD?

  microsoft/AI2BMD#35 · Filter by author Crx123456 opened on Dec 4, 2024
  3