Dear all,
I am using the pcff force field to simulate a certain polymer. But unfortunately the pcff force field lacks some mechanical parameters for this polymer, mainly for the “coh” atom, such as "angle data for oc coh oc; bondbond data for oc coh oc; bondangle data for oc coh oc; and so on…
So I thought maybe I could only calculate these parameters myself by means of quantum mechanics, but quantum mechanics is beyond my field. So, is it feasible for me to calculate these parameters by myself through quantum mechanics? If it is feasible, can anyone give me some advice, please?