0

I am trying to use the DREIDING force field for a polymer. How can i get the parameters for DREIDING? E.g. if i have ETHYLENE. What are the parameters for the force field? Is there any Data Bank to get them or any software?

Jan Joswig
  • 693
  • 5
  • 20
ppp
  • 3
  • 2

1 Answers1

1

The DREIDING parameters are described in Stephen L. Mayo, Barry D. Olafson, and William A. Goddard, J. Phys. Chem. 1990, 94, 8897–8909: "DREIDING: a generic force field for molecular simulations". In which format you need the parameters depends much on the software you want to use for the simulation. You may also want to check out benchmark/application papers like James P. Ewen, Chiara Gattinoni, Foram M. Thakkar, Neal Morgan, Hugh A. Spikes, Daniele Dini, Materials 2016, 9(8), 651.: "A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants". They used LAMMPS for the simulations.

If you are looking for advice on suitable software or more detailed setup instructions, Chemistry Stackexchange (under the molecular-dynamics tag) will probably be a better place for this questions.

Jan Joswig
  • 693
  • 5
  • 20