Release 0.7.0

orbeckst released this 02 Aug 07:45

· 141 commits to develop since this release

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)

Assets 2