# HSA binding of kinase inhibitors with YANK

## Manifest
* `run-torque.sh` - use `qsub run-torque.sh` to submit simulation job to batch queue
* `run-torque-extend.sh` - use `qsub run-torque-extend.sh` to submit job to batch queue to extend complex simulation
* `run.sh` - use this to test out simulation interactive mode

## Notes

Make sure to `rm -rf experiments molecules` before starting simulation, or else it will refuse to run.
