[gmx-users] gain the force field parameter by quantum mechanics calculation

[David]

On Sat, 2005-04-16 at 11:11 +0800, zjim wrote:
> hi every one
> when there is no parameter for some atom types of a molecule, such as
> triiodide ion . Quantum mechanics calculation method (DFT MP2) seems
> to a reasonable solution. the partial charge is easy to calculate by
> add the key words "ChelpG", but how to calculate the force constant
> (fc) of the bond , angle ,together with dihedral. If there is someone
> know, please give some advice. 
> thank you very much!
In principle you can deduce it from a frequency calculation.

> 
> Zhou Jin ming
> Shanghai Institute of Organic Chemistry
> Computational Chemistry Lab
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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