Generate orientationally disordered configurations of water ice
Randomice is a C++ code that generates proton-disordered (or ordered) configurations of water ice that obey the Bernal-Fowler ice rules using algorithms by Rick and Buch et al. It can also generate a slab model with surfaces with an adjustable degree of proton ordering, as described by Pan et al.
Paths to the compiler and GSL and Boost C++ libraries should be specified in Makefile.inc. Compiling should then be as simple as typing "make".
randomice -h
will output a list of command line options. The required in input file should be formatted as a CASTEP .cell file (only the lattice and position sections are required). To generate a supercell with a random ice Ih configuration, the input file should contain the oxygen positions only, then the command,
randomice -i ice.cell -s 9 5 4
will generate a proton disordered supercell of dimension 9 x 5 x 4.