From: Brian Radak (bradak_at_anl.gov)
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 brian.radak_at_anl.gov
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