[gmx-users] Partial charges QM to GROMACS

[nahren manuel]

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? 
 
regards,
nahren
 
 


      
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