BEAR Applications

VOTCA 1.5.1-foss-2019b

VOTCA is a software package which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors. Its C++ core is interfaced to bash and perl flow-control scripts.

Accessing VOTCA 1.5.1-foss-2019b

To load the module for VOTCA 1.5.1-foss-2019b please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load VOTCA/1.5.1-foss-2019b

BEAR Apps Version

2020a

More Information

For more information visit the VOTCA website.

Dependencies

This version of VOTCA has a direct dependency on: Boost/1.71.0-gompi-2019b ceres-solver/1.14.0-foss-2019b Eigen/3.3.7 expat/2.2.7-GCCcore-8.3.0 foss/2019b GROMACS/2019.6-foss-2019b GSL/2.6-GCC-8.3.0 HDF5/1.10.5-gompi-2019b libxc/4.3.4-GCC-8.3.0 SQLite/3.29.0-GCCcore-8.3.0

Last modified on 3rd April 2020