When calculating the interaction energy of an A–B complex using pGFN-FF (E_AB - E_A - E_B), I understand that computing the single-point energies of A and B separately causes the program to independently derive force field parameters for each, which may differ from those used in the AB complex, especially the atomic charges.
Is there a way to ensure that the same force field parameters (e.g., those derived for the AB complex) are used when calculating the single-point energies of A and B individually?
Hi Alexa,
This is a good point. Unfortunately there isn’t a way to do this at present, in that you need the whole system there to generate the parameters. It might be possible to add a feature to dump the parameters for restart in future so that you can do this, but for now I can’t think of a way. You just need to dissociate the complex in the combined system and look at the energy as they separate.
Regards,
Julian