[gmx-users] Partial charges QM to GROMACS

nahren manuel 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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