[gmx-users] the atomic charges in ligand

Rui Li moonfine at mail.sdu.edu.cn
Wed Jul 11 10:55:00 CEST 2007

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?

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

Any reply is appreciated

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