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J Chem Theory Comput. 2008 Jan;4(1):116-22. doi: 10.1021/ct700200b.

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation.

Author information

1
Max-Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany.

Abstract

By removing the fastest degrees of freedom, constraints allow for an increase of the time step in molecular simulations. In the last decade parallel simulations have become commonplace. However, up till now efficient parallel constraint algorithms have not been used with domain decomposition. In this paper the parallel linear constraint solver (P-LINCS) is presented, which allows the constraining of all bonds in macromolecules. Additionally the energy conservation properties of (P-)LINCS are assessed in view of improvements in the accuracy of uncoupled angle constraints and integration in single precision.

PMID:
26619985
DOI:
10.1021/ct700200b

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