[gmx-users] the atomic charges in ligand
Mark.Abraham at anu.edu.au
Wed Jul 11 11:21:12 CEST 2007
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.
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