CUBY logo
back to Interfaces

Water_FF interface

This interface provides a forcefield for water. Flexible model SPC/Fw[1] is used.

The 'interface' is a part of cuby itself, it does not need any external program. It was written for testing and demonstration purposes. It allows the user to run a calculation without the need to install any other software.

The geometry must contain only water molecules, the order of atoms must be O,H,H,O,H,H,...


[1] Journal of Chemical Physics 124, 024503 (2006)