Automatic parameterization of force fields for liquids by simplex optimization

This publication has 10 references indexed in Scilit:

• COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
  The Journal of Physical Chemistry B, 1998
• A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
  Journal of the American Chemical Society, 1995
• Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling method
  The Journal of Chemical Physics, 1995
• Force field parametrization by weak coupling. Re-engineering SPC water
  Chemical Physics Letters, 1995
• Mutual diffusion coefficients for the system benzene-cyclohexene at 25 °C
  Berichte der Bunsengesellschaft für physikalische Chemie, 1994
• YASP: A molecular simulation package
  Computer Physics Communications, 1993
• Multi-colour algorithms in molecular simulation: vectorisation and parallelisation of internal forces and constraints
  Computer Physics Communications, 1991
• Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions
  Journal of Computational Chemistry, 1990
• Molecular dynamics with coupling to an external bath
  The Journal of Chemical Physics, 1984
• Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
  Journal of Computational Physics, 1977