Atomic stress isobaric scaling for systems subjected to holonomic constraints

Melchionna, S.; Ciccotti, G.
January 1997
Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p195
Academic Journal
Shows that the molecular dynamics simulation of systems where the molecules are subjected to holonomic constraints the isobaric-isothermal (NPT) techniques can be applied by scaling in space the atomic coordinates rather than the molecular center of mass. Lagrangian derivation for constrained systems in atomic stress description; Hoover-type NPT equations of motion.


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