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WE HAVE A NEW PLUMED!

posted Nov 9, 2011, 1:57 AM by Carlo Camilloni   [ updated Nov 9, 2011, 1:57 AM ]

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. 

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 
it under the terms of the GNU Lesser General Public License. 
For more info, please refer to the PLUMED website. 

The PLUMED Developers Team

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