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

[zjim]

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!

Zhou Jin ming
Shanghai Institute of Organic Chemistry
Computational Chemistry Lab















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