A very simple clone for Gaussian superimposition (ROCS-like)
CROCK is a free and simple program to superimpose two molecules using Gaussian functions. It is very similar to ROCS, Shape and PAPER. It uses a reference conformation and a multimol2 file containing diverse conformations of the target molecule (such as the output from the ALFA program).
Both analytic and grid-based version are implemented. Simplex and BFGS optimization routines are available.
Default is grid-based and Simplex.