The water box is modelled by utilizing the VMD software. We run the minimization for 5000 steps (0.01 nanoseconds), then carry out the NPT run for 4 nanoseconds (to prevent bad contact from occuring), then we carry out the NVT run for 2 nanoseconds.
Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.
Distributed under the MIT License. See LICENSE for more information.
Author - @AmiteshBadkul - [email protected]
Project Link: https://github.com/AmiteshBadkul/water-box