opti conv dist lbfgs cart C core 0.0 0.0 0.0 C core 1.4 0.0 0.0 H core -0.7 0.7 0.0 H core -0.7 -0.7 0.0 H core 2.1 0.7 0.0 H core 2.1 -0.7 0.0 # # To use ReaxFF just specify the name of the library that you want to use # from the files that come with GULP. Alternative there is a utility # provide to help convert the format that is found in papers to the GULP # format. # library reaxff