c c c ################################################### c ## COPYRIGHT (C) 1992 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################### c ## ## c ## kbonds.i -- forcefield parameters for bond stretching ## c ## ## c ############################################################### c c c maxnb maximum number of bond stretch parameter entries c maxnb5 maximum number of 5-membered ring bond stretch entries c maxnb4 maximum number of 4-membered ring bond stretch entries c maxnb3 maximum number of 3-membered ring bond stretch entries c maxnel maximum number of electronegativity bond corrections c c bcon force constant parameters for harmonic bond stretch c blen bond length parameters for harmonic bond stretch c bcon5 force constant parameters for 5-ring bond stretch c blen5 bond length parameters for 5-ring bond stretch c bcon4 force constant parameters for 4-ring bond stretch c blen4 bond length parameters for 4-ring bond stretch c bcon3 force constant parameters for 3-ring bond stretch c blen3 bond length parameters for 3-ring bond stretch c dlen electronegativity bond length correction parameters c kb string of atom classes for harmonic bond stretch c kb5 string of atom classes for 5-ring bond stretch c kb4 string of atom classes for 4-ring bond stretch c kb3 string of atom classes for 3-ring bond stretch c kel string of atom classes for electronegativity corrections c c integer maxnb,maxnb5,maxnb4 integer maxnb3,maxnel parameter (maxnb=2000) parameter (maxnb5=500) parameter (maxnb4=500) parameter (maxnb3=500) parameter (maxnel=500) real*8 bcon,blen real*8 bcon5,blen5 real*8 bcon4,blen4 real*8 bcon3,blen3 real*8 dlen character*8 kb,kb5 character*8 kb4,kb3 character*12 kel common /kbonds/ bcon(maxnb),blen(maxnb),bcon5(maxnb5), & blen5(maxnb5),bcon4(maxnb4),blen4(maxnb4), & bcon3(maxnb3),blen3(maxnb3),dlen(maxnel), & kb(maxnb),kb5(maxnb5),kb4(maxnb4),kb3(maxnb3), & kel(maxnel)