Software
PLUMED
Software name:
PLUMED
Policy
PLUMED is free software, and is freely available to users at HPC2N.
General
PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
Description
PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines:
Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
Availability
On HPC2N we have PLUMED available as a module on Kebnekaise.
Usage at HPC2N
To use the PLUMED module, first add it to your environment. Use:
module spider plumed
to see which versions are available and how to load the module and the needed prerequisites.
Example, loading PLUMED version 2.3.0
ml icc/2017.1.132-GCC-6.3.0-2.27 ml impi/2017.1.132 ml PLUMED/2.3.0
You can read more about loading modules on our Accessing software with Lmod page and our Using modules (Lmod) page.
Additional info
Information about running PLUMED can be found at these locations
Updated: 2024-04-17, 14:47