Dreiding force field dihedral

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1

Dear Experts

I was using LAMMPS to model a flavin. I know angle and bond potentials are modeled using harmonic potentials. but Im in doubt what term I should use for the dihedral terms. What was in the paper by Mayo et al was

V = 1/2 * K * (1-cos(n(theta-theta0)))

How to implement this in lammps

Thanks

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

You can use the CHARMM style. http://lammps.sandia.gov/doc/dihedral_charmm.html
Setting up DREIDING is actually covered in the HOWTO: http://lammps.sandia.gov/doc/Section_howto.html#howto_3