Orientational structure and dynamics of water around solutes

Orientation-resolved distribution functions

Program: bin/or-df

Plotting tool: bin/plot-or-df

Conditional time correlation functions

Program: bin/ctcf

Plotting tool: bin/plot-ctcf

Build

Building the analysis tools requires an installation of GROMACS 5.1 and a C++ compiler. Note that earlier versions of GROMACS (including 5.0.x) will not work, as there have been changes in header files and the signatures of some functions. The same goes for newer versions of GROMACS, unfortunately. If/when the constant changes are over, I would consider an update.

Edit makefile to set the compiler and compiler flags under the "user build settings" section or pick one of the suggested settings. Make sure that you have sourced GMXRC to have the paths available.

Compile with make. There is no installation, the programs are used from the directory where they are built. If you want to call them conveniently, source the env.sh file, which updates your executable path.