GROMACS version: 2023.4
GROMACS modification: No
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Hi guys I’m running gromacs on a computing cluster using SLURM. I have generated the Charmmgui webserver files and and are shown below.
-toppar
-index.ndx
-README
-step5_production.mdp
-step4.1_equilibration.mdp
-step4.0 minimization.mdp
-step3_input.psf
-step3_input.pdb
-step3,input.gro
-topol.top
The readme file is this one: I need to run this commands, can someone give me the exact GROMACS code for a bash script batch run?
