METADYNAMICS

Perform a metadynamics calculation in combination with molecular dynamics.

PLUMED1

Perform a metadynamics simulation using PLUMED 1.2. The input file for the MetaD papameters has to be plumed.dat. Please cite: M. Bonomi, D. Branduardi, G. Bussi, C. Camilloni, D. Provasi, P. Raiteri, D. Donadio, F. Marinelli, F. Pietrucci, R.A. Broglia and M. Parrinello, PLUMED: a portable plugin for free energy calculations with molecular dynamics, Comp. Phys. Comm. C180, 1961 (2009)'

PLUMED2

Perform a metadynamics simulation using PLUMED 2.XX. The input file for the MetaD parameters has to be plumed.inpt. Please cite: Tribello, Bonomi, Branduardi, Camilloni and Bussi Comput. Phys. Commun., DOI:10.1016/j.cpc.2013.09.018 (2013) '