See the GROMACS Tutorial Lysosome in Water, to get started.
Copy the example files from /home/gwhowell/apps/samples/gromacs/lysozyme and then cd to lysozyme.
Create a submission script called bmdrun containing the following:
#!/bin/csh #BSUB -n 16 #BSUB -R "!dc && !qc" #BSUB -W 20 #BSUB -o out.%J #BSUB -e err.%J source /usr/local/apps/gromacs/GMXRC-511.csh mpirun gmx_mpi mdrun -v -deffnm emTo submit the job, type
bsub < bmdrun
Last modified: June 19 2020 11:03:32.