Browsing by Author "Wu S., Angelikopoulos P., Papadimitriou C., Moser R., Koumoutsakos P."
Now showing items 1-1 of 1
-
A hierarchical Bayesian framework for force field selection in molecular dynamics simulations
Wu S., Angelikopoulos P., Papadimitriou C., Moser R., Koumoutsakos P. (2016)We present a hierarchical Bayesian framework for the selection of force fields in molecular dynamics (MD) simulations. The framework associates the variability of the optimal parameters of the MD potentials under different ...