Generalized coordinate hybrid Monte Carlo
- 10 June 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 82 (2) , 393-410
- https://doi.org/10.1080/00268979400100304
Abstract
We describe a novel hybrid Monte Carlo algorithm for the off-lattice simulation of dense, atomistically detailed polymer systems. Bond lengths and bond angles are constrained to their equilibrium values and a generalized-coordinate description using the torsional degrees of freedom is employed. Simple, decoupled, Cartesian-like equations of motion are obtained by the introduction of fictitious angular momenta variables conjugate to the torsional degrees of freedom. A unique time scale, and hence a mapping onto real time, can be obtained by allocating time-independent, effective moments of inertia to each angular momentum variable.Keywords
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