potential energy as a collective variable in metadynamics
Posted: Thu Sep 20, 2012 11:55 am
I recently perform NVE simulations on crystal melting using metadynamics. I need to choose a collective variable that can distinguish crystal/liquid states. However it is not supported in vasp to choose the potential energy as a collective variable.
Do you have any suggestion on how to choose an appropriate collective variable from currently supported functions (distances between atoms or coordination number) in this case? Or anyone can provide a patch that implements this feature? (I suppose it would be easy to implement this because potential energy is readily available after each ionic step)
Do you have any suggestion on how to choose an appropriate collective variable from currently supported functions (distances between atoms or coordination number) in this case? Or anyone can provide a patch that implements this feature? (I suppose it would be easy to implement this because potential energy is readily available after each ionic step)