[gmx-users] Partial charges QM to GROMACS
meetnahren at yahoo.com
Fri Jul 11 15:08:03 CEST 2008
Dear Gromacs Users,
1. I calculated the partial charges of my ligand using QM. Since GROMACS ignores the non-polar hydrogen, is it a good approximation to include the charges as it is from QM method to my ligand heavy atoms ?.
2. should i adjust that partial charges , If so how to do the same?
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