Difference between revisions of "PLUMED"
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== Using PLUMED on the HPC cluster == | == Using PLUMED on the HPC cluster == | ||
If you want to use PLUMED on the HPC cluster you will have to load its corresponding module first. You can do that with the command: | |||
module load PLUMED | |||
After succesfully loading the module, PLUMED is ready to be used. The command syntax looks like this: | |||
plumed [command] -h|--help: to print help for a specific command | |||
== Documentation == | == Documentation == | ||
You can find manuals for PLUMED [http://www.plumed.org/documentation here]. | You can find manuals for PLUMED [http://www.plumed.org/documentation here]. | ||
Latest revision as of 10:36, 24 May 2017
Introduction
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.
Installed version
The currently installed version of PLUMED is 2.2.3.
Using PLUMED on the HPC cluster
If you want to use PLUMED on the HPC cluster you will have to load its corresponding module first. You can do that with the command:
module load PLUMED
After succesfully loading the module, PLUMED is ready to be used. The command syntax looks like this:
plumed [command] -h|--help: to print help for a specific command
Documentation
You can find manuals for PLUMED here.
