They use Gaussian primarily. A good example is AMBER, which is
considered as quite convenient.
http://amber.scripps.edu/antechamber/antechamber.html
Check its Tutorial and Example section.
After obtaining topology in AMBER format, we use ambconv (available from
GROMACS' website) to convert to GROMACS' format.
Regards,
Yang Ye
On 7/11/2007 4:55 PM, 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?
If I know the atomic charges, Can I use them in my top file?
Any reply is appreciated
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