A Constraint Algorithm for Maintaining Rigid Bonds in Molecular Dynamics Simulations of Large Molecules.
NAVAL RESEARCH LAB WASHINGTON DC
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We present an efficient new algorithm, the Multiple Constraint Force MCF algorithm, for maintaining fixed distances in molecular dynamics simulations of polyatomic molecules. A reversible leapfrog integration scheme is modified to calculate the constraint forces required to maintain fixed interparticle distances usually corresponding to chemical bonds. The procedure is exact for diatomic systems. It converges in a small number of iterations for polyatomic molecules and scales linearly with the number of bonds to be kept rigid. The MCF algorithm, like the SHAKE algorithm, iteratively corrects the constrained equations of motion. Rather than successively correcting particle positions or inverting a matrix, however, the MCF algorithm iteratively correct the constraint forces required to maintain the fixed distances. Keywords Constraint algorithm, Molecules dynamics, Polyatomic molecules.
- Physical Chemistry