Free energy simulation with AIMD

RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.

GNU General Public License v2.0

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Free energy simulation with AIMD #59

Closed v8b closed 1 year ago

v8b commented 4 years ago

Dera RMGDFT Developers,

Is there a way to do free energy simulations, such as umbrella sampling using AIMD? Do you plan to interface it with PLUMED?

Thank you. Slava

elbriggs commented 1 year ago

No current plans to implement this.