Expressions for forces and torques in molecular simulations using rigid bodies
MP Allen, G Germano - Molecular Physics, 2006 - Taylor & Francis
MP Allen, G Germano
Molecular Physics, 2006•Taylor & FrancisExpressions for intermolecular forces and torques, derived from pair potentials between rigid
non-spherical units, are presented. The aim is to give compact and clear expressions, which
are easily generalized, and which minimize the risk of error in writing molecular dynamics
simulation programs. It is anticipated that these expressions will be useful in the simulation
of liquid crystalline systems, and in coarse-grained modelling of macromolecules.
non-spherical units, are presented. The aim is to give compact and clear expressions, which
are easily generalized, and which minimize the risk of error in writing molecular dynamics
simulation programs. It is anticipated that these expressions will be useful in the simulation
of liquid crystalline systems, and in coarse-grained modelling of macromolecules.
Expressions for intermolecular forces and torques, derived from pair potentials between rigid non-spherical units, are presented. The aim is to give compact and clear expressions, which are easily generalized, and which minimize the risk of error in writing molecular dynamics simulation programs. It is anticipated that these expressions will be useful in the simulation of liquid crystalline systems, and in coarse-grained modelling of macromolecules.
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