The PLUMED Developers Team is proud to announce that the NEW version PLUMED is a plugin for free-energy calculations in molecular systems In this new release: * New Features: - Reconaissance Metadynamics - Driven adiabatic free energy dynamics (d-AFED, contributed by Michel Cuendet) - Polynomial combination of CVs - Function on CVs - Tool for unbiasing well-tempered metadynamics calculations - Improved parallel performances with gromacs (Contributed by Paer Soederhjelm) - Collective variable RMSDTOR has been removed, as it was buggy. It can be mimicked by TORSION + POLY - Projection of gradient of CVs added - Python interface to ASE (contributed by Rosa Bulo) - New INTERVAL keyword to limit a region to be sampled using Metadynamics (contributed by Alessandro Laio) - Tool to perform bias-exchange simulations via linux shell with every MD engine * New Collective Variables: - PCA (contributed by Ludovico Sutto) - SPRINT topological variables - New type of HBONDS (type 5, contributed by Michel Cuendet) - Radial distribution function - Angular distribution function - Gyration tensor based CVs (Contributed by Jiri Vymetal) * Bugs Fixed: - Many changes to the LAMMPS patches thanks to Axel Kohlmeyer and others. - Driver more flexible: (Contributed by Toni Giorgino) - pathnames on the command line; - larger PDB files; - larger no. of residues; - orthorhombic cells should now be recognized for all DCDs. * 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 The PLUMED Developers Team |