Script to automatically write and run configuration scripts for Molecular Dynamics simulations using NAMD in multiple stages. It only needs a Linux envinroment and the path to the NAMD executables (see 00_Common_Setup/ghlrn.sh to adopt it on a different resource) so it should work on close to any HPC.
Execution on a SLURM scheduled HPC is done via simply doing e.g.
sbatch ./00_Common_Setup/ghlrn.sh 6rko_no_qbl.sh
For stages that do not use of multiple replicas, stages are checked for appropriate completion and the remaining number of steps for said stage are calculated.