diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..1bb73683f9c36b1583df8e85557e9fe83cc9f61e --- /dev/null +++ b/README.md @@ -0,0 +1,7 @@ +This is a very small program for me to pre-compute potential file for ARBD simulation. +This program generates corresponding potential Dx file when a density Dx file and the potential type is given. +The supported potential type incudes 12-6 Lennard Jones, Debye-Huckel potential and tabulated potential. +I partially realize the structure of C++ class structure and late-binding using C function pointer and preprocessing. +You have to install fftw3 in order to successfully compile the code. +I also provide some small tool to manipulate the Dx file such as mult_grid (multiply a grid by a constant), slice_grid (slice outside voxels), sub_grid (subtract two grid values), +sum_grid (sum two grids). \ No newline at end of file