This program is intended to mark solvent molecules that are within a particular solvation shell of a given solute group.
THIS PROGRAM IS NOT THOROUGHLY TESTED!!!
Current limitations include:
- The input trajectory must be in the .xtc format used by the GROMACS simulation package.
- Only individual atoms are currently evaluated, not molecular centers of mass.
The following libraries are required by the program:
- 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 program_options library http://www.boost.org/