Hi gmx-users I'm going to study the molecular dynamics of DNA-ligand interaction. I prepared the DNA topology by using the parmbsc0 force field and the ligand by the GAFF force field. My question is: what level of theory (HF/6-31G* or B3lyp/6-31G*) is needed for RESP calculation? can someone help me to address this problem? Best Regards kiana
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