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Get Services > High Performance Computing > Application Software > Gromacs
GROMACS
GROMACS is a highly optimized open source molecular dynamics package primarily designed for biomolecular systems such as proteins and lipids that have a lot of complicated bonded interactions. Gromacs 4.5.5 is compiled and installed in /app1/linux/Gromacs/gromacs455a5 and can be executed on atlas5, atlas6 and atlas7 clusters.
To run parallel batch jobs, create a run script using the template runscrip, submit your jobs using command: bsub < runscript.
Please use /hpctmp/your_subfolder as your working directory. Email us at: should you have any queries or feedback.