AlexandriaAlexandria is the force field project that the group are working on. It consists of two parts:
- The Alexandria Library is as an open access quantum-chemical database of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric moments for organic and inorganic molecules. Read more in references 1 and 2. Feel free to download it and apply it to your own research.
- The Alexandria Force Field - a new set of parameters to bring classical simulation closer in accuracy to quantum chemistry. The first papers are 3 and 4.
- Mohammad Mehdi Ghahremanpour and Paul van Maaren and Jonas Ditz and Roland Lindh and David van der Spoel Large-Scale Calculations of Gas Phase Thermochemistry: Enthalpy of Formation, Standard Entropy and Heat Capacity J. Chem. Phys. 145 pp. 114305 (2016)
- Mohammad Mehdi Ghahremanpour and Paul van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development Sci. Data 5 pp. 180062 (2018)
- Mohammad Mehdi Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey R. Hutchison and David van der Spoel Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields J. Chem. Theory Comput. (2018)
- Marie-Madeleine Walz, Mohammad Mehdi Ghahremanpour, Paul J. van Maaren and David van der Spoel Phase-Transferable Force Field for Alkali Halides J. Chem. Theory Comput. (2018)