The HECBioSim developers are pleased to announce that Longbow the job submission tool is now available under stable release.
Longbow is a job proxying tool for biomolecular simulations, Longbow reproduces the native look and feel of using popular molecular dynamics packages (AMBER, CHARMM, GROMACS, LAMMPS and NAMD). The difference being that when those packages are used through Longbow simulations can be run on High Performance Computing (HPC) resources such as ARCHER as if they had been launched locally on a users machine. Longbow supports HPC's running LSF, PBS, SGE and slurm out of the box and can easily be extended to add others.
Longbow handles job setup in terms of creating job submission scripts, automatically stages input files, launches and monitors jobs and stages back simulation results. The option is also there to persistently monitor and stage (realtime local syncing with remote simulation files) simulation files at a specified time interval. This is designed to have the jobs running on the HPC resource appear to the user as if the simulation has run on their local computer/cluster. Users do not have to concern themselves with writing submission files, nor do they have to worry about staging. Longbow provides a convenient interface for generating large ensembles of simulation jobs which in effect extends the packages it supports.
Longbow along with links to documentation can be found here