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)
potential energy as a collective variable in metadynamics
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liding
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potential energy as a collective variable in metadynamics
Last edited by liding on Thu Sep 20, 2012 11:55 am, edited 1 time in total.
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admin
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potential energy as a collective variable in metadynamics
This feature is in VASP not implemented yet.
Perhaps you could contact people who already simulated crystal melting, e.g. W. Lechner, C. Dellago and P.G. Bolhuis, Reaction Coordinates for the Crystal Nucleation of Colloidal Suspensions Extracted from the Reweighted Path Ensemble, Journal of Chemical Physics, 135, 154110 (2011).
Perhaps you could contact people who already simulated crystal melting, e.g. W. Lechner, C. Dellago and P.G. Bolhuis, Reaction Coordinates for the Crystal Nucleation of Colloidal Suspensions Extracted from the Reweighted Path Ensemble, Journal of Chemical Physics, 135, 154110 (2011).
Last edited by admin on Tue Sep 25, 2012 3:43 pm, edited 1 time in total.