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.
Usage on Bridges-2
To see what versions of PLUMED are available, the default version if there is more than one, and some help, type
module spider 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. Note that the
module load command is case sensitive.
module load plumed