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PLUMED PLUgin for MolEcular Dynamics

 

PLUMED is a community-developed PLUgin for MolEcular Dynamics. PLUMED works together with some of the most popular MD engines, such as ACEMD, Amber, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum Espresso. In addition, PLUMED can be used to augment the capabilities of analysis tools such as VMD, HTMD, OpenPathSampling, and as a standalone utility to analyze pre-calculated MD trajectories.

Installation

  • MacPorts, ports plumed and py-plumed, both as a pre-compiled binary (with basic capabilities) and source code (with more MPI and compiler options and including optional modules). Port plumed-devel provides a snapshot of the current development version.
  • Conda-forge, recipes plumed and py-plumed, as pre-compiled binaries with basic capabilities. Other conda binaries containing development versions or nightly builds are available on the plumed channel.

The API is accessible from multiple languages (C, C++, FORTRAN, and Python).

The PLUMED consortium. Promoting transparency and reproducibility in enhanced molecular simulations, Nat. Methods 16, 670 (2019) DOI

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