PLUMED 2.6.2-fosscuda-2020bPLUMED 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 2.6.2-fosscuda-2020b
To load the module for PLUMED 2.6.2-fosscuda-2020b please use this command on Baskerville:
module load bask-apps/test
module load PLUMED/2.6.2-fosscuda-2020b
Bask Apps Env
For more information visit the PLUMED website.
This version of PLUMED has a direct dependency on: Boost/1.74.0-GCC-10.2.0 fosscuda/2020b GSL/2.6-GCC-10.2.0 Python/3.8.6-GCCcore-10.2.0 SciPy-bundle/2020.11-fosscuda-2020b zlib/1.2.11-GCCcore-10.2.0
This version of PLUMED is a direct dependent of: LAMMPS/29Oct2020-fosscuda-2020b-kokkos
Last modified on 12th November 2021