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 Abisko and 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: 2017-12-06, 15:21