Mark.Abraham at anu.edu.au
Fri Mar 2 01:46:33 CET 2007
Triguero, Luciano O wrote:
> Hi gromacs guru!
> Does any know a clever way on how to convert QM charges to group charges as in shown in the residue topology file?
Nope. You should read the documentation for the force field - probably
the original published manuscript - and see how the others were
developed, and try to do something consistent. There's no reason to
expect a correlation between charges calculated with an arbitrary QM
method and the partial charge *optimized parameters* used in an
arbitrary MM force field.
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