v8.4.0

• Supports OpenMM 8.4.0's new ATMForce API for variable displacements and coordinate swapping
• Support asynchronous and synchronous replica exchange modalities
• Cleaner pip integration/installation and calling of executables
• Automated testing
• Many improvements in the interface and setup tools
• Many thanks to @stefdoerr

v8.2.1

• Supports OpenMM 8.2.0, tested with OpenMM 8.2.0
• Supports position-based variable displacements when using our customized version of OpenMM 8.2.0

v8.2.0

• Supports OpenMM 8.2.0, tested with OpenMM 8.2.0
• Supports position-based variable displacements when using our customized version of OpenMM 8.2.0

v8.1.2

• support for GB Forces
• support for displacement at the initial state
• alchemical potential with energy offset
• tested with OpenMM 8.1.2

v8.1.1

• Faster performance by triggering atom reordering.

v8.1.0

• Support for OpenMM 8.1.0 and ATMForce() API
• Switched to XTC trajectory format
• Improved selection of restrained atoms during structure preparation

v8.1.0beta

• Support for ATMForce() in OpenMM >8.1, replaces openmm-atmmetaforce-plugin
• ATMUtils moved to this package
• Support for OpenFF
• Safe checkpoints

v4.0.0rc1

• Reads input from serialized OpenMM System in XML format and a topology file in PDB format.
• Scripts to create systems from: (i) PDB files, (ii) receptor and ligand files, (iii) Amber files are provided.
• This version is not backward-compatible with jobs prepared for version 3, which was limited to Amber files. Use the provided converter to create XML/PDB files compatible with this version.
• The examples illustrate use cases.

v3.5.0

• Support for ATM Meta Force v0.3.5 and OpenMM 8.0.0
• Integrated structure preparation scripts
• Sync replica exchange for GPUGRID from Acellera
• Support for HIP AMD cards
• Stops on MAX_SAMPLES

v3.2.3

Bugfix release of v3.2.2