Recent Releases of AdaptivePELE
AdaptivePELE - 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
- Python
Published by AlbertCS over 3 years ago
AdaptivePELE - 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.
- Python
Published by cescgina about 5 years ago
AdaptivePELE - AdaptivePELE 1.7
This version includes the option of clustering selecting using the chain name or residue names.
- Python
Published by cescgina over 5 years ago
AdaptivePELE - 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.
- Python
Published by cescgina over 5 years ago
AdaptivePELE - 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
- Python
Published by cescgina almost 7 years ago
AdaptivePELE - AdaptivePELE 1.6
First version incorporating MD simulations
- Python
Published by cescgina over 7 years ago
AdaptivePELE - 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
- Python
Published by cescgina almost 8 years ago
AdaptivePELE - AdaptivePELE 1.5.1
Minor release with modified handling of xtc trajectories (mdtraj's low-level api) with a noticeable speed-up.
- Python
Published by cescgina about 8 years ago
AdaptivePELE - AdaptivePELE 1.5
Add support for non-pdb trajectories and python 2/3 compatibility
- Python
Published by cescgina about 8 years ago