[gmx-users] the atomic charges in ligand

Mark Abraham 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.


More information about the gromacs.org_gmx-users mailing list