Amber and AmberTools are a set of programs related to molecular dynamics.

Usage

To run programs within the Amber or AmberTools suite, load the modulefile:

module load amber/24

If you wish to use GPU-accelerated versions of programs, you must run your job on a GPU node and also must load the CUDA modulefile:

module load cuda/12.4-0

If you wish to use MPI or OpenMP versions of programs, you must load an appropriate modulefile:

module load openmpi/4.1.6-gcc-11.4.1  ## For OpenMPI
module load mvapich2/2.3.7-1-gcc-11.4.1  ## For mvapich2
module load mpich/4.2.0-gcc-11.4.1  ## For mpich

Teaching, Learning, Research

Running Amber and AmberTools on Firebird

Usage