vacuum_simulation state opt

rinikerlab / reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

https://rinikerlab.github.io/reeds/

MIT License

30 stars 8 forks source link

vacuum_simulation state opt #39

Closed SalomeRonja closed 3 years ago

SalomeRonja commented 3 years ago

solves issue #38

SalomeRonja commented 3 years ago

works wonderfully, thanks a lot @SchroederB !