Package: wnpp Owner: Andrius Merkys <mer...@debian.org> Severity: wishlist
* Package name : python-pymbar Version : 3.1.0 Upstream Author : Michael R. Shirts, John D. Chodera * URL : https://simtk.org/home/pymbar * License : Expat Programming Lang: Python Description : Python implementation of the multistate Bennett acceptance ratio (MBAR) Pymbar is a library that provides tools for optimally combining simulations from multiple thermodynamic states using maximum likelihood methods to compute free energies (normalization constants) and expectation values from all of the samples simultaneously. This package is a dependency of other tools for free energy calculation, for instance, openmmtools. Remark: This package is to be maintained with Debian Science Maintainers at https://salsa.debian.org/science-team/python-pymbar
