GitHub

Update openmm-ml interface with NequIP to work with newer pytorch and CUDA versions

I recently tried to OpenMM/OpenMM-ML with version 2.5 of pytorch and cuda12 and received the following warnings while the MD does not actually run [W416 16:00:18.340154879 LinearAlgebra.cpp:3066] ...
GitHub

Does OpenMM compile with swig 3.0.3

Build FAILED. "C:\Users\Administrator\openmm\build\ALL_BUILD.vcxproj" (default target) (1) -> "C:\Users\Administrator\openmm\build\wrappers\python\BuildModule.vcxproj ...
Europe PMC

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning ...