[gmx-users] the atomic charges in ligand

[Mark Abraham]

Rui Li wrote:
> Dear all,
> 
> In some papers, authors often said that the atomic charges in ligand were derived
> from the electrostatic potential that was determined by QM calculation. Who can
> tell me the detail of this calculation?

The people who did them...

> If I know the atomic charges, Can I use them in my top file?

Yes. Whether they mean anything is another matter.

Mark