[gmx-users] gain the force field parameter by quantum mechanics calculation
fit_tone at 163.com
Sat Apr 16 05:11:21 CEST 2005
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users