[gmx-users] Charges?

[Mark Abraham]

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.

Mark