This program calculates mean-squared displacements and diffusion coefficients from molecular dynamics simulations.
THIS PROGRAM HAS NOT BEEN THOROUGHLY TESTED!!!
Current limitations include:
- Only trajectories from the GROMACS simulation package can be used as input.
The following libraries are required:
- GROMACS XTC library for reading position/velocity files. http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library
- The Armadillo library for matrix calculations. http://arma.sourceforge.net/
- The Boost libraries for input option parsing, 4D tensor calculations, lexical casting, and output formatting. http://www.boost.org/