FRESAN Mode Analysis (coming soon)

The FREquency-SElective ANharmonic Mode Analysis eliminates the need for harmonic and quasi-harmonic approximations in the analysis of molecular vibrations. This is of particularly critical for the analysis of highly anharmonic low-frequency vibrations that are thermally excited at room temperature and therefore explore their potential energy surface far beyond a single potential energy minimum.

  • Frequency-Selective Anharmonic Mode Analysis of Thermally Excited Vibrations in Proteins, M. A. Sauer and M. Heyden*, under review

This software package performs a spatially resolved analysis of pairwise additive interactions and intermolecular vibrations on atomistic molecular dynamics simulations in an explicit solvent. Combined with the two-phase thermodynamics (2PT) approach proposed by Goddard and co-workers, this allows us to generate a 3D map of local contributions to the solvation free energy, enthalpy and entropy in addition to various other structural and dynamic properties.

  • Signatures of solvation thermodynamics in spectra of intermolecular vibrations, R. A. X. Persson, V. Pattni, A. Singh, S. M. Kast and M. Heyden*, J Chem Theory Comput 13, 4467-4481 (2017).

  • Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations, S.-T. Lin, P. K. Maiti, and W. A. Goddard, III, J Phys Chem B 14, 24, 8191–8198 (2010).

This program combines the Aggregation Volume Biased Monte Carlo algorithm from Chen & Siepmann with fully customizable tabulated pairwise interaction potentials between distinct types of particles. This allows to simulate processes such as liquid-liquid phase separation for 100,000 particles on micrometer length scales.

  • A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids:  Applications to Water, Hydrogen Fluoride, and Acetic Acid, B. Chen and J. I. Siepmann, J Phys Chem B 104, 36, 8725–8734 (2000).

  • Improving the Efficiency of the Aggregation−Volume−Bias Monte Carlo Algorithm, B. Chen and J. I. Siepmann, J Phys Chem B 105, 45, 11275–11282 (2001).