[gmx-users] PLUMED release 1.3 available

Massimiliano Bonomi massimiliano.bonomi at gmail.com
Wed Nov 9 16:01:56 CET 2011

The PLUMED Developers Team is proud to announce that the NEW version 
of PLUMED 1.3 is available at www.plumed-code.org

PLUMED is a plugin for free-energy calculations in molecular systems 
that can be interfaced, through a simple patch procedure, with some of 
the most popular classical and ab-initio molecular dynamics codes. 
PLUMED provides easy access to umbrella sampling, metadynamics, 
steered md and many other enhanced sampling and free-energy methods.

In this new release: 

* New Features:
- Reconaissance Metadynamics
- Driven adiabatic free energy dynamics
- Python interface
- Function of CVs
- Tool for unbiasing well-tempered metadynamics calculations
- Projection of gradient of CVs
- Tool to perform bias-exchange simulations via linux shell with every MD engine
- New INTERVAL keyword to limit the sampling along a CV

* New Collective Variables:
- SPRINT topological variables
- Radial and angular distribution function
- Gyration tensor based CVs

* New Supported Codes:
- Cpmd 3.15.1
- Namd 2.8
- Amber 11
- Gromacs 4.5.5
- Quantum-ESPRESSO 4.3.2
- Lammps 27-10-2011
- ACEMD 1.2

PLUMED is free software. You can redistribute it and/or modify 
it under the terms of the GNU Lesser General Public License. 
For more info, please refer to the PLUMED website. 

The PLUMED Developers Team

More information about the gromacs.org_gmx-users mailing list