BSD Portswip/py-mdanalysis 0.15.0 NetBSD
Library to analyze and manipulate molecular dynamics trajectories
- System
- NetBSD
- Repository
- pkgsrc-wip
- Maintainer
- [email protected]
- License
- gnu-gpl-v2
- Categories
- wip, biology, python
Description
MDAnalysis is an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber.
It allows one to read molecular dynamics trajectories and access the atomic coordinates through numpy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, CHARMM-style atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.
Install
From pkgsrc-wip (no binary package):
cd /usr/pkgsrc/wip/py-mdanalysis && make install cleanDependencies
Build dependencies 1
Run dependencies 3
No port depends on this one.