Numerical integration of the equations of motion for rigid polyatomics: The matrix method

Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration time step. Simulation of dynamics in the space of internal coordinates, that is with bond lengths, bond angles and torsions as independent variables, gives a theoretical possibility to eliminate all uninteresting fast degrees of freedom from ...

Computer simulation of the time evolution in a classical system is a standard numerical method, used in numerous scientific articles in Natural Science. Almost all the simulations are performed by discrete Molecular Dynamics (MD). The algorithm used in MD was originally formulated by I. Newton at the beginning of his book $Principia$. Newton's discrete dynamics is exact in the same sense as Newton's analytic counterpart Classical Mechanics. Both dynamics are time-reversible, ...

In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for otherwise it would be a bottleneck in the calculations; for this reason, linearly-scaling calculation methods have become widely used. If integrators of order higher than 2 (e.g. Gear predictor-corrector methods) are used to find the trajector...

We systematically develop beneficial and practical velocity measures for accurate and efficient statistical simulations of the Langevin equation with direct applications to computational statistical mechanics and molecular dynamics sampling. Recognizing that the existing velocity measures for the most statistically accurate discrete-time Verlet-type algorithms are inconsistent with the simulated configurational coordinate, we seek to create and analyze new velocity companions...

We introduce new Langevin-type equations describing the rotational and translational motion of rigid bodies interacting through conservative and non-conservative forces, and hydrodynamic coupling. In the absence of non-conservative forces the Langevin-type equations sample from the canonical ensemble. The rotational degrees of freedom are described using quaternions, the lengths of which are exactly preserved by the stochastic dynamics. For the proposed Langevin-type equation...

In this work the path integral formulation for rigid rotors, proposed by M\"user and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of water. Our numerical results show that whereas some properties of water can be accurately reproduced using classical simulations with an empirical potential which, implicitly, includes quantum effects, other properties can only be described...

A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as an example that can be easily simulated by all three packages. Contrary to existing methods, the new thermostat exhibits no detectable changes in the sampling statistics as the time step is varied in the entire numerical stability range. Th...

Fourier acceleration has been successfully applied to the simulation of lattice field theories for more than a decade. In this paper, we extend the method to the dynamics of discrete particles moving in continuum. Although our method is based on a mapping of the particles' dynamics to a regular grid so that discrete Fourier transforms may be taken, it should be emphasized that the introduction of the grid is a purely algorithmic device and that no smoothing, coarse-graining o...

In this paper, we apply the hierarchical modeling technique and study some numerical linear algebra problems arising from the Brownian dynamics simulations of biomolecular systems where molecules are modeled as ensembles of rigid bodies. Given a rigid body $p$ consisting of $n$ beads, the $6 \times 3n$ transformation matrix $Z$ that maps the force on each bead to $p$'s translational and rotational forces (a $6\times 1$ vector), and $V$ the row space of $Z$, we show how to exp...

We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are obtained by eliminating the dominant terms in the error. These new methods can be viewed as a generalization of the impulse method. In the implementation of these methods, the long-range forces only need to be computed on the slow time sca...