Journal of Computational Physics 

TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.

TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.

TL;DR: The PSC algorithm as mentioned in this paper approximates the Hamilton-Jacobi equations with parabolic right-hand-sides by using techniques from the hyperbolic conservation laws, which can be used also for more general surface motion problems.

TL;DR: In this paper, the concept of a fractional volume of fluid (VOF) has been used to approximate free boundaries in finite-difference numerical simulations, which is shown to be more flexible and efficient than other methods for treating complicated free boundary configurations.

TL;DR: Numerical experiments and numerical comparisons show that the PML technique works better than the others in all cases; using it allows to obtain a higher accuracy in some problems and a release of computational requirements in some others.