gmx_MMPBSA v1.6.5 (05/23/2026)

Application Changes

Additions

• [experimental] Implemented nmode for CHARMM topologies
• Added support for additional histidine variants in residue selection

Fixes

• Stricter rules for detecting LP atoms
• Filtered out 'nmode' and 'qh' from IEC2 items to avoid duplicated items
• Fixed typo in make_top.py
• Fixed duplication in IE and C2 calculations
• Fixed IE calculation when ie_segment != 25 in input file and is updated to 25 in gmx_MMPBSA_ana

Changes

• Enhanced handling of terminal hydrogen atoms in make_top.py

Development Environment Changes

Additions

• New installation script: scripts/conda_pip_install.sh

Fixes

• Removed the unsupported saopt PBSA parameter from the LPH atoms CHARMMff documentation (#583)
• Fixed setuptools version in GitHub workflow
• Fixed broken links, grammar and clarity in getting-started.md
• Optimized git clone speed in tester
• Fixed typo in installation.md

Changes

• Updated environment dependencies to compatible versions of Python, AmberTools, ParmEd, and GROMACS
• Updated installation instructions for conda and pip to reflect version changes
• Added setuptools installation in GitHub workflow
• Updated Python version to the latest stable version in GitHub workflow
• Updated Python version requirement check in setup.py
• Restricted Python version requirement to 3.11
• Updated README.md
• Updated news.json and changelog.md

What's Changed

• Fix typo by @tikuta in #550
• git clone faster by @UnixJunkie in #608
• new file: scripts/conda_pip_install.sh by @UnixJunkie in #610

New Contributors

• @tikuta made their first contribution in #550
• @UnixJunkie made their first contribution in #608

Full Changelog: 1.6.4...v1.7.0