LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Amber FF
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Amber FF


From: Hossein Geraili <geraili.hsn@...24...>
Date: Tue, 3 Oct 2017 17:07:06 +0330

Dear Lammps users,
I am using Amber force field optimized for my molecule, and it(in the article) has only two parameters for the angle. In the lammps section Howto for Amber angle_style charmm in introduced, but for charmm angle_style one should specify 4 parameters( 2Urey_Bradley parameters). I simulated with harmonic and I get a big error. Any idea where should I find these Urey_Bradley parameters? Actually the "distance between the 1,3 atoms in the harmonic potential" which is the Rub(one of the parameters, I can find. But, what about the force constant?
Best

--
Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.
geraili_hosein@...7110...



Sent with Mailtrack