Hi,
My RESP calculation for a ligand ( optimized with AM1 and then single
point calculation at RHF/6-31G* - the molecule is too large to do
Hartree-Fock optimization) shows
ESP relative RMS (SQRT(chipot/ssvpot)) 0.10962
which is larger than most of the other molecules I have calculated.
Is there any trick to make the above number smaller ( assuming that
this is the criterion for the quality of the fit)?
Pradipta
Received on Fri Oct 26 2001 - 13:24:45 PDT
