Dear users, we have installed a new software: GROMACS 2023.1-CUDA-11.7.0:
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GROMACS: GROMACS/2023.1-CUDA-11.7.0
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Description:
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. This is a GPU enabled build, containing both MPI and threadMPI
binaries. It also contains the gmxapi extension for the single precision MPI build.
You will need to load all module(s) on any one of the lines below before the "GROMACS/2023.1-CUDA-11.7.0" module is available to load.
GCC/11.3.0 OpenMPI/4.1.4
Help:
Description
===========
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
Newtonian equations of motion for systems with hundreds to millions of
particles.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
It also contains the gmxapi extension for the single precision MPI build.
More information
================
- Homepage: https://www.gromacs.org
Included extensions
===================
gmxapi-0.4.0
Best,
HPC team