Symplectic and time reversible integrator for rigid bodies

• Autorzy: Kamberaj H. , Low R.J. , Neal M.P.
• Języki publikacji: EN

Abstrakty

EN

A symplectic and time-reversible molecular dynamics algorithm is presented for rigid molecules in the quaternion representation. The algorithm is developed on the basis of the Trotter factorisation scheme using a Hamiltonian formalism The structure is similar to that of the velocity Verlet algorithm. Subsequently we describe the coupling of the rigid bodies to a thermostat. The isothermal molecular dynamics is defined by introducing additional pseudo-friction coefficients, according to a generalised Nose-Hoover prescription.

Słowa kluczowe

EN

hamiltonians; thermostats; friction; algorithms; computer simulation; Runge-Kutta methods; equations of motion

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Systems Science
• Rocznik: 2003
• Tom: Vol. 29, nr 2
• Strony: 31--45
• Opis fizyczny: Bibliogr. 22 poz.,

Twórcy

autor

Kamberaj H.

• School of Mathematical & Information Sciences, Coventry University, Coventry, CV1 5FB, United Kingdomv

autor

Low R.J.

• School of Mathematical & Information Sciences, Coventry University, Coventry, CV1 5FB, United Kingdom

autor

Neal M.P.

• School of Mathematical & Information Sciences, Coventry University, Coventry, CV1 5FB, United Kingdom

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