Based on my short investigation I could learn that HF/6-31G* is the most
method for electrostatic parameter optimization in Amber, Charmm, OPLS and
perhaps in other prominent force fields with the aim of the description of
electrostatic potential of protein systems.
Here I'd like to ask experts in this field. Is it the correct conclusion I
perhaps other quantum-chemistry methods are more popular for the purpose of
electrostatic parameters development, e.g. databases of ESP charges of amino
Thank you in advance. I will summarise the responses promptly.
With best regards,
FQS Poland, Krakow.