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: - PCA - 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-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
