AdaptivePELE 1.7.4

Merge pull request #41 from chdominguez/master

Fix compatibility with newer Cython

AdaptivePELE 1.7.4.1

V1.7.4.1

Update python-publish.yml

AdaptivePELE 1.7.2

This version includes run RMSD clustering from scratch, filters for plotAdaptive, support for multiple control files, and bug fixes for MD simulation

AdaptivePELE 1.7.1

This version includes improvements for the equilibration of PELE simulations, including a bug fix for the box center and the addition of new parameters.

AdaptivePELE 1.7

This version includes the option of clustering selecting using the chain name or residue names.

AdaptivePELE 1.6.3

This version incorporates new features for MD simulations, such as being able to automatically parametrize multiple molecules, and choose which molecules should be restricted by the simulation box. It also incorporates some templates for cofactors.

AdaptivePELE 1.6.2

This version fixes some bugs, such as missing dependencies in setup.py, wrong protonation of histidines and adds some analysis scripts

AdaptivePELE 1.6

First version incorporating MD simulations

AdaptivePELE 1.5.2

Quick release to fix a bug in setup.py that caused the installation through pip to fail if cython was not installed

AdaptivePELE 1.5.1

Minor release with modified handling of xtc trajectories (mdtraj's low-level api) with a noticeable speed-up.