openmm/examples/extras at master - openmm - Git in Teahaven

RustOpenMM/openmm

mirror of https://github.com/openmm/openmm synced 2026-06-03 06:39:48 +09:00

Files

History

Christian Clauss 82703dff73 Fix typos discovered by codespell in Python files (#5173 )

2025-12-30 12:21:00 -08:00

..

optimizepme.py

Add PME optimizer and rigid body scripts

2025-03-03 16:10:46 -08:00

README.md

Move example files and update README files

2025-08-04 16:52:44 -07:00

rigid.py

Fix typos discovered by codespell in Python files (#5173 )

2025-12-30 12:21:00 -08:00

README.md

OpenMM extra utility scripts

This directory contains standalone utility scripts for use with OpenMM.

optimizepme.py: Optimizes parameters for PME simulations by running a series of simulations with different PME parameters and choosing the combination of parameters giving the best performance.
rigid.py: Implements rigid bodies by adding constraints between some particles and converting others to virtual sites.