Has anyone out there investigated the applicability of open-source molecular modeling software packages to LENR and, if so, can they recommend one? The analogy I would apply is the difference between breadboarding electronic circuits vs. simulating them in HSPICE. Changes and measurements for the latter can be done many times faster and often give better control-ability and observe-ability.
Simulations can even yield non-obvious results. Consider the case of the FPU problem that demonstrated non-ergodic behavior for an ensemble of coupled nonlinear harmonic oscillators. Nonlinear potentials also can give unusual results (energy localization) for continuous media, as in the case of the KDV equation governing solitons.