Search Results for "molecular dynamics" - Page 5

A library of optimized parameters and example source code for the use of generalized Langevin equation in molecular dynamics.

CP2K molecular dynamics code

md-utils is a set of command line tools written in C designed to perform certain operations and analysis on the molecular dynamics data. The supported operations involve trajectory coordinate transformation to the COM system, Cartesian coordinate transformation to selected internal coordinates and to projected normal mode coordinates, trajectory merging, selecting subsets of trajectory frames, selecting subsets of atoms, permuting atoms, etc. Analysis tools involve 1D, 2D and 3D data binning...