GromacsTPS is a transition path sampling (TPS) framework designed for massive parallel high performance clusters using gromacs as integrator.

The methods are described in the following articles:

• Reaction coordinates for the crystal nucleation of colloidal suspensions extracted from the reweighted path ensemble, W. Lechner and P. G. Bolhuis, J. Chem. Phys. 135, 154110 (2011).

• Nonlinear reaction coordinate analysis in the reweighted path ensemble, W. Lechner, J. Rogal, J. Juraszek, B. Ensing, and P. G. Bolhuis, J. Chem. Phys. 133, 174110 (2010).