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physics.comp-ph2020★ 1 cited
Minimal Modification to Nosé-Hoover Barostat Enables Correct NPT Sampling
Somajit Dey
The Nosé-Hoover dynamics for isothermal-isobaric (NPT) computer simulations do not generate the appropriate partition function for ergodic systems. The present paper points out tha…
physics.comp-ph2018
Time-Reversible, Symplectic, Angular Velocity Based Integrator for Rigid Linear Molecules
Somajit Dey
A very simple explicit integrator for the rotational motion of rigid linear molecules is presented which can preserve the rigidity of the molecules without requiring any constraint…