[gmx-users] PLUMED release 1.1.0 available
massimiliano.bonomi at gmail.com
Tue Jul 28 10:11:32 CEST 2009
The PLUMED Developers Team is proud to announce that the NEW version
of PLUMED 1.1.0 is available at http://merlino.mi.infn.it/plumed
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 molecular dynamics codes.
With PLUMED, the user can perform several type of calculations:
- Metadynamics with a large variety of order parameters;
- Combined parallel tempering and metadynamics;
- Bias-exchange metadynamics;
- Umbrella sampling;
- Steered MD.
In this NEW release:
- Added support to ACEMD 1.1, NAMD 2.7b1, AMBER 10, DL POLY 2.20 and
- PLUMED is now compatible with the domain-decomposition
parallelization of GROMACS4
- The bias can be interpolated using cubic splines on a grid
- Sum over hills is parallelized on GROMACS and DL POLY
- More ﬂexibility in the application of PBC to collective variable
- Redesigned parallel tempering-metadynamics code
- Redesigned parser and patching system, with more error checking
- New collective variables: Electrostatic potential felt by a atom or
group of atoms,
Puckering variables (thanks to Marcello Sega).
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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