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- A guide to using SLURM to run GPU jobs on pat
- A guide to using SLURM to run PATHSAMPLE
- Adding a model for PATHSAMPLE
- Adding a model to GMIN
- Adding a model to OPTIM
- Adding partially finished OPTIM stationary points to a PATHSAMPLE database
- Adding several minima obtained using GMIN (maybe using BHPT) to min.data
- Advanced colouring
- Allowing read access to your directories
- Alternatively, making the initial path with PATHSAMPLE itself
- Alternatively, making the initial path with PATHSAMPLE itself (CHARMM)
- Amberinterface
- Angle-axis framework
- Automatic Rigid Body Grouping
- Aux2bib
- BLJ60 example input
- BLJ60 example setup
- Backup strategy
- Bash history searching
- Bash loop tricks