Abstract A detailed description of vector/parallel algorithms for the molecular dynamics (MD) simulation of macromolecular systems on multiple processor, shared‐memory computers...
Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensemble...
The method of Ryckaert, Ciccotti, and Berendsen [J. Comp. Phys. 23, 327 (1977)] for integrating the Cartesian equations of motion of a system with holonomic constraints, has bee...
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