Release 0.8.0

New release of MDPOW with new functionality; dropped support for legacy Python versions.

Important changes and fixes

• support Python 3.7 – 3.9 (3.10 probably works but is currently not tested)
• new ensemble analysis framework (#168) with two ensemble tools
  • dihedral analysis #190
  • solvation shell analysis #195
• removed deprecated mdpow-ghyd script: use mdpow-solvationenergy (#183)
• various fixes in the config file parser

All changes

See the CHANGES file for release 0.8.0.

Release 0.7.1

Important bug fixes and documentation updates

• fixes installation issues with Python 2.7 due to alchemlyb update
• fixed some of the mdpow scripts failing
• fixed the fep.p_transfer() function
• additional online documentation for the runinput file, forcefield handling, and for the contents of the doc/examples directory in the form of docs/examples/README.rst

See CHANGES for more details.

Release 0.7.0

Major release of MDPOW as used for SAMPL7, see

• Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules. Shujie Fan, Hristo Nedev,  Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein. Journal of Computer-Aided Molecular Design 2021, doi: 10.1007/s10822-021-00407-4
• Becksteinlab/SAMPL7_logP_data

The package was renamed from "POW" to "MDPOW". Install with

pip install mdpow

Supported platforms

• Python 2.7 and Python 3.6–3.9
• GROMACS 4.6.5, 2018, 2020, 2021 (tested and confirmed), 5, 2016, 2019 (should work)
• Linux and macOS (tested), Windows (might work)

Highlights

For details see CHANGES

• uses alchemlyb estimators by default (MBAR, BAR, TI); old MDPOW TI is still available; difference between estimators is small (see DOI 10.1007/s10822-019-00267-z)
• support CHARMM/CGENFF and AMBER forcefields (including prm files)
• new "wet octanol" solvent type (see DOI 10.1007/s10822-019-00267-z)

Release 0.6.1

Bug fix release.

• works with Gromas 4.6.x, 5.1.x, 2016.x (just source your preferred GMXRC)
• bug fixes (see CHANGES for details)
• improved tests
• internally, we use EDR files as the primary storage format for energy data; XVG.bz2 files are generated when needed but this should not affect users

Release 0.6.0

Major update since 0.5.1 with a lot of new functionality and backwards incompatible changes (eg the runinput file format was changed but a conversion script is available).