- Official website for GROMACS: https://www.gromacs.org/. ... # Loading GROMACS built with AOCC spack load gromacs #.
- Since 2001, GROMACS is developed by the GROMACS development teams at the Royal Institute of Technology and Uppsala University, Sweden.
- GROMACS is a software package for simulations of molecular dynamics.
- GROMACS logo GROningen MAchine for Chemical Simulations (GROMACS) is a free, open-source, molecular dynamics package.
- The following description is from the GROMACS Home page: http://www.gromacs.org. – “It is primarily designed for biochemical molecules like proteins...
- Since GROMACS 4.6, we have excellent CUDA-based GPU acceleration on GPUs that have Nvidia compute capability >= 2.0 (e.g. Fermi or later).
- It is primarily designed for biochemical molecules, but it has also been used on non-biological systems. GROMACS generally scales well on OSC platforms.
- Thus, gromacs.grompp is an instance of gromacs.tools.Grompp. Users typically only access the tool instances at the top level of the module.
- Plugin use the same graphic libraries as PyMOL, so working PyMOL and GROMACS installations are enough to make plugin work.
- ••• GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions...