CHARMM Development Project Forums User Discussion & Questions Energy terms, Constraints, Restraints, and Solvation Ewald potential (real + reciprocal space)

Where (what subroutine) is the total Ewald potential (reciprocal + real space) at the position of a specific charge site computed in the CHARMM code, so that the value may be accessed.


Thank you

I'm not certain the reciprocal Ewald energy terms are ever decomposed into per-atom contributions. There are some provisions for some energy terms, (see info file analys, and INTE in the energy info file), but in general I don't think per atom energies are stored during most calculations.