There is a newer version of PLUMEDPLUMED 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.
Accessing PLUMED 2.6.0-fosscuda-2020a-Python-3.8.2
To load the module for PLUMED 2.6.0-fosscuda-2020a-Python-3.8.2 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):
module load PLUMED/2.6.0-fosscuda-2020a-Python-3.8.2
There is a CPU version of this module: PLUMED 2.6.0-foss-2020a-Python-3.8.2
BEAR Apps Version
For more information visit the PLUMED website.
This version of PLUMED has a direct dependency on: Boost/1.72.0-gompic-2020a fosscuda/2020a GSL/2.6-GCC-9.3.0 libmatheval/1.1.11-GCCcore-9.3.0 Python/3.8.2-GCCcore-9.3.0 SciPy-bundle/2020.03-fosscuda-2020a-Python-3.8.2 zlib/1.2.11-GCCcore-9.3.0
This version of PLUMED is a direct dependent of: LAMMPS/29Oct2020-fosscuda-2020a-Python-3.8.2-kokkos LAMMPS/3Mar2020-fosscuda-2020a-Python-3.8.2-kokkos
These versions of PLUMED are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.
Last modified on 30th November 2020