PLUMED

Software Description:

PLUMED is an open-source, community-developed library that provides a wide range of different methods, which include:

• enhanced-sampling algorithms
• free-energy methods
• tools to analyze the vast amounts of data produced by molecular dynamics (MD) simulations.

These techniques can be used in combination with a large toolbox of collective variables that describe complex processes in physics, chemistry, material science, and biology.

Software Home Page: PLUMED

Software Documentation:

To run this software in a Linux environment on LCC,
run the command(s):

#To load module, You will need to load all module(s) on any one of the lines below before the "ccs/plumed/2" module is available to load.

intel/18.0.3.222 impi/2018.3.222
intel/18.0.3.222 impi/2019.3.199
intel/18.0.3.222 impi/2019.4.243
intel/19.0.3.199 impi/2018.3.222
intel/19.0.3.199 impi/2019.3.199
intel/19.0.3.199 impi/2019.4.243
intel/19.0.4.243 impi/2018.3.222
intel/19.0.4.243 impi/2019.3.199
intel/19.0.4.243 impi/2019.4.243

module load ccs/plumed/2


#To unload module 

module unload ccs/plumed/2