[gmx-users] Charges?

Mark Abraham 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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