LINCS - A LINEAR CONSTRAINT SOLVER FOR MOLECULAR SIMULATIONS

In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inheren tly stable, as the constraints themselves are reset instead of derivat ives of the constraints, thereby eliminating drift. Although the deriv ation of the algorithm is presented in terms of matrices, no matrix ma trix multiplications are needed and only the nonzero matrix elements h ave to be stored, making the method useful for very large molecules. A t the same accuracy, the LINCS algorithm is three to four times faster than the SHAKE algorithm. Parallelization of the algorithm is straigh tforward. (C) 1997 John Wiley & Sons, Inc.