simulate the Newtonian equations of motion for systems with hundreds to millions of particles. GROMACS is a versatile package to perform molecular dynamics, You will need to load all module(s) on any one of the lines below before the 'GROMACS/2016.4' module is available to load. Newtonian equations of motion for systems with hundreds to millions of GROMACS is a versatile package to perform molecular dynamics, i.e. In order to access the GPU aware version of Gromacs, you need to load one of the versions compiled with CUDA, and then load the prerequisites given that includes CUDA. You can read more about loading modules on our Accessing software with Lmod page and our Using modules (Lmod) page. Note that while the case does not matter when you use 'ml spider', it is necessary to match the case when loading the modules. Loading the module should set all the needed environmental variables as well as the path. To see which versions are available, as well as how to load the module and the needed prerequisites. To use the gromacs module, add it to your environment.
