MoSDeF + TraPPE

Utilizing the Molecular Simulation Design Framework with the TraPPE force field to build and parametrize systems suitable for a variety of simulation engines

Examples

To run the examples from this git repo, cd into mosdef_trappe/mosdef_trappe. The examples should be run from the same directory as the examples themselves.

TraPPE implementation details

• 1.4 nm cutoff
• Tail corrections to LJ interactions
• Ewald summation for Coulombic interactions
• 1-4 LJ and Coulombic interactions excluded
  • 1-2 and 1-3 LJ and Coulombic interactions also excluded
• Fixed bond lengths
• 2 fs timestep
• Lorentz-Berthelot mixing rules
  • Arithmetic mean for sigma
  • Geometric mean for epsilon

Helpful Links

• NIST standard reference simulation website