i have some compounds with high charge penalty obtained from CGenFF and i was trying to obtimize them using FFParam, however, the atoms that have a high penalty are carbon atoms such as this compound's parameters:
GROUP ! CHARGE CH_PENALTY ATOM C01 CG331 -0.269 ! 0.000 ATOM C1 CG2O1 0.312 ! 12.433 ATOM N01 NG2S3 -0.824 ! 0.000 ATOM N2 NG2S1 -0.423 ! 5.971 ATOM C3 CG2R61 -0.161 ! 16.599 ATOM C4 CG2R61 -0.101 ! 1.897 ATOM C5 CG2R61 -0.077 ! 4.576 ATOM C6 CG311 0.144 ! 6.278 ATOM O7 OG2D1 -0.458 ! 0.000 ATOM C8 CG2R61 0.010 ! 1.897 ATOM C9 CG2R61 -0.110 ! 0.000 ATOM C10 CG2R61 0.157 ! 16.736 ATOM C11 CG2R61 0.000 ! 0.000 ATOM C12 CG2R61 -0.120 ! 0.000 ATOM C13 CG2R61 -0.026 ! 0.000 ATOM C14 CG2R61 -0.120 ! 0.000 ATOM C16 CG331 -0.273 ! 12.746 ATOM C17 CG2R61 -0.110 ! 0.000 ATOM C18 CG2R61 -0.120 ! 0.000 ATOM C19 CG2R61 0.096 ! 0.000 ATOM C20 CG2R61 -0.110 ! 0.000 ATOM C21 CG2R61 -0.117 ! 0.000 ATOM C22 CG2R61 -0.110 ! 0.000 ATOM HN01 HGP4 0.353 ! 0.000 ATOM HN0A HGP4 0.353 ! 0.000 ATOM HN2 HGP1 0.324 ! 2.830 ATOM H4 HGR61 0.115 ! 0.000 ATOM H6 HGA1 0.090 ! 0.000 ATOM H9 HGR61 0.115 ! 0.000 ATOM H01 HGA3 0.090 ! 0.000 ATOM H12 HGR61 0.115 ! 0.000 ATOM H13 HGR61 0.115 ! 0.000 ATOM H14 HGR61 0.115 ! 0.000 ATOM H16 HGA3 0.090 ! 0.000 ATOM H17 HGR61 0.115 ! 0.000 ATOM H18 HGR61 0.115 ! 0.000 ATOM H20 HGR61 0.115 ! 0.000 ATOM H21 HGR61 0.115 ! 0.000 ATOM H22 HGR61 0.115 ! 0.000 ATOM H01A HGA3 0.090 ! 0.000 ATOM H01B HGA3 0.090 ! 0.000 ATOM H16A HGA3 0.090 ! 0.000 ATOM H16B HGA3 0.090 ! 0.000
in the paper of FFPAram they said that the atoms that should be optimized are the polar ones.
so i was asking how to obtimize the charge of non-polar atoms such as carbon?