remark RESIDUE HEME remark should be appended to TOPH10.INP in order to have correct masses. AUTOGENERATE ANGLES=TRUE END {* but see the two omitted angles below *} RESIdue HEME GROUp ATOM FE TYPE=FE CHARGE=0.24 END ATOM NA TYPE=NP CHARGE=-0.18 END ATOM NB TYPE=NP CHARGE=-0.18 END ATOM NC TYPE=NP CHARGE=-0.18 END ATOM ND TYPE=NP CHARGE=-0.18 END GROUp ATOM C1A TYPE=C CHARGE=0.03 END ATOM CHA TYPE=CR1E CHARGE=0.04 END ATOM C4D TYPE=C CHARGE=0.02 END GROUp ATOM C1B TYPE=C CHARGE=0.03 END ATOM CHB TYPE=CR1E CHARGE=0.04 END ATOM C4A TYPE=C CHARGE=0.02 END GROUp ATOM C1C TYPE=C CHARGE=0.03 END ATOM CHC TYPE=CR1E CHARGE=0.04 END ATOM C4B TYPE=C CHARGE=0.02 END GROUp ATOM C1D TYPE=C CHARGE=0.03 END ATOM CHD TYPE=CR1E CHARGE=0.04 END ATOM C4C TYPE=C CHARGE=0.02 END GROUp ATOM C2A TYPE=C CHARGE=-0.02 END ATOM CAA TYPE=CH2E CHARGE=0.04 END GROUp ATOM C3A TYPE=C CHARGE=0.02 END ATOM CMA TYPE=CH3E CHARGE=-0.04 END GROUp ATOM CBA TYPE=CH2E CHARGE=-0.10 END ATOM CGA TYPE=C CHARGE=0.30 END ATOM O1A TYPE=OC CHARGE=-0.50 END ATOM O2A TYPE=OC CHARGE=-0.50 END GROUp ATOM C2B TYPE=C CHARGE=0.02 END ATOM CMB TYPE=CH3E CHARGE=-0.04 END GROUp ATOM C3B TYPE=C CHARGE=-0.05 END ATOM CAB TYPE=CR1E CHARGE=0.03 END ATOM CBB TYPE=CH2E CHARGE=-0.10 END GROUp ATOM C2C TYPE=C CHARGE=0.02 END ATOM CMC TYPE=CH3E CHARGE=-0.04 END GROUp ATOM C3C TYPE=C CHARGE=-0.05 END ATOM CAC TYPE=CR1E CHARGE=0.03 END ATOM CBC TYPE=CH2E CHARGE=-0.10 END GROUp ATOM C2D TYPE=C CHARGE=0.02 END ATOM CMD TYPE=CH3E CHARGE=-0.04 END GROUp ATOM C3D TYPE=C CHARGE=-0.02 END ATOM CAD TYPE=CH2E CHARGE=0.04 END GROUp ATOM CBD TYPE=CH2E CHARGE=-0.10 END ATOM CGD TYPE=C CHARGE=0.30 END ATOM O1D TYPE=OC CHARGE=-0.50 END ATOM O2D TYPE=OC CHARGE=-0.50 END BOND FE NA BOND FE NB BOND FE NC BOND FE ND BOND NA C1A BOND C1A C2A BOND C2A C3A BOND C3A C4A BOND NA C4A BOND C2A CAA BOND CAA CBA BOND CBA CGA BOND CGA O1A BOND CGA O2A BOND C3A CMA BOND CHB C4A BOND CHB C1B BOND NB C1B BOND C1B C2B BOND C2B C3B BOND C3B C4B BOND NB C4B BOND C2B CMB BOND C3B CAB BOND CAB CBB BOND CHC C4B BOND CHC C1C BOND NC C1C BOND C1C C2C BOND C2C C3C BOND C3C C4C BOND NC C4C BOND C2C CMC BOND C3C CAC BOND CAC CBC BOND CHD C4C BOND CHD C1D BOND ND C1D BOND C1D C2D BOND C2D C3D BOND C3D C4D BOND ND C4D BOND C2D CMD BOND C3D CAD BOND CAD CBD BOND CBD CGD BOND CGD O1D BOND CGD O2D BOND CHA C4D BOND CHA C1A OMIT ANGLE NA FE NC OMIT ANGLE NB FE ND DIHEdral NA C4A CHB C1B DIHEdral C4A CHB C1B NB DIHEdral NB C4B CHC C1C DIHEdral C4B CHC C1C NC DIHEdral NC C4C CHD C1D DIHEdral C4C CHD C1D ND DIHEdral ND C4D CHA C1A DIHEdral C4D CHA C1A NA DIHEdral C1A C2A CAA CBA DIHEdral C2A CAA CBA CGA DIHEdral CAA CBA CGA O1A DIHEdral C2B C3B CAB CBB DIHEdral C2C C3C CAC CBC DIHEdral C2D C3D CAD CBD DIHEdral C3D CAD CBD CGD DIHEdral CAD CBD CGD O1D IMPRoper FE C1A C4A NA IMPRoper FE C1B C4B NB IMPRoper FE C1C C4C NC IMPRoper FE C1D C4D ND IMPRoper CHA NA C2A C1A IMPRoper CHB NA C3A C4A IMPRoper CHB NB C2B C1B IMPRoper CHC NB C3B C4B IMPRoper CHC NC C2C C1C IMPRoper CHD NC C3C C4C IMPRoper CHD ND C2D C1D IMPRoper CHA ND C3D C4D IMPRoper C2A C1A C3A CAA IMPRoper C3A C2A C4A CMA IMPRoper C2B C1B C3B CMB IMPRoper C3B C2B C4B CAB IMPRoper C2C C1C C3C CMC IMPRoper C3C C2C C4C CAC IMPRoper C2D C1D C3D CMD IMPRoper C3D C2D C4D CAD IMPRoper CBA O1A O2A CGA IMPRoper CBD O1D O2D CGD ACCEptor NA " " ACCEptor O1A CGA ACCEptor O2A CGA ACCEptor NB " " ACCEptor NC " " ACCEptor ND " " ACCEptor O1D CGD ACCEptor O2D CGD END {HEME} END {TOPH10.HEM}