Re: Fwd: Urey-Bradley parameters

From: Brian Radak (
Date: Mon Mar 14 2016 - 10:25:22 CDT

As far as I know, the Urey-Bradley potentials are a non-negotiable part
of the CHARMM force field. You should either use the given (non-zeros)
values or else consider your simulation to be using a different
(unvalidated) force field.

On 03/14/2016 07:20 AM, faride badalkhani wrote:
> Dear all,
> I am in the process of setting up a simulation for a hyperbranched
> polymer, and I am using CHARMM FF. During my searches I found a
> supplementary info in a similar simulation that the author has
> considered Urey-Bradley parameters equal to zero, while the original
> values in the CHARMM FF is not zero. Could you tell me if it is
> reasonable to use a angle parameter from CHARMM and then change its UB
> parameter to zero?
> Truly yours,
> Farideh

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643

This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:21:52 CST