The Partial Infinite Swapping Algorithm

Partial infinite swapping (PINS) is a powerful enhanced sampling method for complex systems. In the present work thermodynamic observables are determined from reweighting at the post-processing stage for folding of (Ala)10 in implicit and explicit solvent and for Xenon migration in myoglobin. In every case free energy surfaces are determined using PINS with an accuracy comparable to Molecular Dynamics and Parallel Tempering simulations but at considerably reduced computational cost.

See the page “Contributions to CHARMM” for details concerning the CHARMM implementation.

To be published soon