[gmx-users] Dihedral force constants
bipinelmat at gmail.com
Thu Feb 20 05:51:16 CET 2014
You can look at following reference for some common dihedral force
For dihedrals the units are in kj/mol not in kcal/mol/rad^2 (except
impropers), also you have to convert kj to kcal.
On Thu, Feb 20, 2014 at 9:44 AM, Dr. Ayan Datta <spad at iacs.res.in> wrote:
> I was trying to find the dihedral force
> constants for few typical bonds like C-C-C-C or C-C-C-N etc. (linear) etc.
> in kcal/mol/deg^2 or kcal/mol/rad^2.
> Do you know a quick reference where few of these values are reported for
> typical systems.
> Also, are the dihedral force constants known for some Silicon - Carbon
> Dr. Ayan Datta
> Assistant Professor
> Department of Spectroscopy
> Indian Association for the Cultivation of Science
> 2A & 2B Raja Subodh Mallick Road
> Jadavpur, Kolkata - 700032
> West Bengal, India.
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*--------------------Thanks and Regards,Bipin Singh*
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