c c c ################################################### c ## COPYRIGHT (C) 1992 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ################################################################ c ## ## c ## korbs.i -- forcefield parameters for pisystem orbitals ## c ## ## c ################################################################ c c c maxnpi maximum number of pisystem bond parameter entries c maxnpi5 maximum number of 5-membered ring pibond entries c maxnpi4 maximum number of 4-membered ring pibond entries c c electron number of pi-electrons for each atom class c ionize ionization potential for each atom class c repulse repulsion integral value for each atom class c sslope slope for bond stretch vs. pi-bond order c tslope slope for 2-fold torsion vs. pi-bond order c sslope5 slope for 5-ring bond stretch vs. pi-bond order c tslope5 slope for 5-ring 2-fold torsion vs. pi-bond order c sslope4 slope for 4-ring bond stretch vs. pi-bond order c tslope4 slope for 4-ring 2-fold torsion vs. pi-bond order c kpi string of atom classes for pisystem bonds c kpi5 string of atom classes for 5-ring pisystem bonds c kpi4 string of atom classes for 4-ring pisystem bonds c c integer maxnpi,maxnpi5,maxnpi4 parameter (maxnpi=500) parameter (maxnpi5=200) parameter (maxnpi4=200) real*8 electron,ionize,repulse real*8 sslope,tslope real*8 sslope5,tslope5 real*8 sslope4,tslope4 character*8 kpi,kpi5,kpi4 common /korbs/ electron(maxclass),ionize(maxclass), & repulse(maxclass),sslope(maxnpi),tslope(maxnpi), & sslope5(maxnpi5),tslope5(maxnpi5),sslope4(maxnpi4), & tslope4(maxnpi4),kpi(maxnpi),kpi5(maxnpi5), & kpi4(maxnpi4)