{loadposition software-return} 

PLUMED

 

PLUMED is an open source library for free energy calculations in molecular systems which works together with many 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.

Documentation

 

Usage

 

To see what versions of PLUMED are available type

module avail plumed

To see what other modules are needed, what commands are available and how to get additional help type

module help plumed

To use PLUMED, include a command like this in your batch script or interactive session to load the plumed module:

module load plumed

 

Be sure you also load any other modules needed, as listed by the module help plumed command.

 

 

 

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