c c c ############################################################## c ## COPYRIGHT (C) 2007 by Nicolas Staelens & Jay W. Ponder ## c ## All Rights Reserved ## c ############################################################## c c ############################################################## c ## ## c ## module merck -- MMFF-specific force field parameters ## c ## ## c ############################################################## c c c nligne number of atom pairs having MMFF Bond Type 1 c bt_1 atom pairs having MMFF Bond Type 1 c eqclass table of atom class equivalencies used to find c default parameters if explicit values are missing c (see J. Comput. Chem., 17, 490-519, '95, Table IV) c crd number of attached neighbors | c val valency value | see T. A. Halgren, c pilp if 0, no lone pair | J. Comput. Chem., c if 1, one or more lone pair(s) | 17, 616-645 (1995) c mltb multibond indicator | c arom aromaticity indicator | c lin linearity indicator | c sbmb single- vs multiple-bond flag | c mmffarom aromatic rings parameters c mmffaromc cationic aromatic rings parameters c mmffaroma anionic aromatic rings parameters c c module merck use sizes implicit none integer nligne integer bt_1(500,2) integer eqclass(500,5) integer crd(100) integer val(100) integer pilp(100) integer mltb(100) integer arom(100) integer lin(100) integer sbmb(100) integer mmffarom(maxtyp,6) integer mmffaromc(maxtyp,6) integer mmffaroma(maxtyp,6) c c c rad0 covalent atomic radius for empirical bond rules c paulel Pauling electronegativities for empirical bond rules c r0ref reference bond length for empirical bond rules c kbref reference force constant for empirical bond rules c mmff_kb bond force constant for pairs of atom classes c mmff_kb1 bond force constant for class pairs with Bond Type 1 c mmff_b0 bond length value for pairs of atom classes c mmff_b1 bond length value for class pairs with Bond Type 1 c c real*8 rad0(100) real*8 paulel(100) real*8 r0ref(100,100) real*8 kbref(100,100) real*8 mmff_kb(100,100) real*8 mmff_kb1(100,100) real*8 mmff_b0(100,100) real*8 mmff_b1(100,100) c c c mmff_ka angle force constant for triples of atom classes c mmff_ka1 angle force constant with one bond of Type 1 c mmff_ka2 angle force constant with both bonds of Type 1 c mmff_ka3 angle force constant for 3-membered ring c mmff_ka4 angle force constant for 4-membered ring c mmff_ka5 angle force constant for 3-ring and one Bond Type 1 c mmff_ka6 angle force constant for 3-ring and both Bond Type 1 c mmff_ka7 angle force constant for 4-ring and one Bond Type 1 c mmff_ka8 angle force constant for 4-ring and both Bond Type 1 c mmff_ang0 ideal bond angle for triples of atom classes c mmff_ang1 ideal bond angle with one bond of Type 1 c mmff_ang2 ideal bond angle with both bonds of Type 1 c mmff_ang3 ideal bond angle for 3-membered ring c mmff_ang4 ideal bond angle for 4-membered ring c mmff_ang5 ideal bond angle for 3-ring and one Bond Type 1 c mmff_ang6 ideal bond angle for 3-ring and both Bond Type 1 c mmff_ang7 ideal bond angle for 4-ring and one Bond Type 1 c mmff_ang8 ideal bond angle for 4-ring and both Bond Type 1 c c real*8, allocatable :: mmff_ka(:,:,:) real*8, allocatable :: mmff_ka1(:,:,:) real*8, allocatable :: mmff_ka2(:,:,:) real*8, allocatable :: mmff_ka3(:,:,:) real*8, allocatable :: mmff_ka4(:,:,:) real*8, allocatable :: mmff_ka5(:,:,:) real*8, allocatable :: mmff_ka6(:,:,:) real*8, allocatable :: mmff_ka7(:,:,:) real*8, allocatable :: mmff_ka8(:,:,:) real*8, allocatable :: mmff_ang0(:,:,:) real*8, allocatable :: mmff_ang1(:,:,:) real*8, allocatable :: mmff_ang2(:,:,:) real*8, allocatable :: mmff_ang3(:,:,:) real*8, allocatable :: mmff_ang4(:,:,:) real*8, allocatable :: mmff_ang5(:,:,:) real*8, allocatable :: mmff_ang6(:,:,:) real*8, allocatable :: mmff_ang7(:,:,:) real*8, allocatable :: mmff_ang8(:,:,:) c c c Stretch-Bend Type 0 c stbn_abc stretch-bend parameters for A-B-C atom classes c stbn_cba stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 1 (A-B is Bond Type 1) c stbn_abc1 stretch-bend parameters for A-B-C atom classes c stbn_cba1 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 2 (B-C is Bond Type 1) c stbn_abc2 stretch-bend parameters for A-B-C atom classes c stbn_cba2 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type = 3 (A-B and B-C are Bond Type 1) c stbn_abc3 stretch-bend parameters for A-B-C atom classes c stbn_cba3 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 4 (both Bond Types 0, 4-membered ring) c stbn_abc4 stretch-bend parameters for A-B-C atom classes c stbn_cba4 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 5 (both Bond Types 0, 3-membered ring) c stbn_abc5 stretch-bend parameters for A-B-C atom classes c stbn_cba5 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 6 (A-B is Bond Type 1, 3-membered ring) c stbn_abc6 stretch-bend parameters for A-B-C atom classes c stbn_cba6 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 7 (B-C is Bond Type 1, 3-membered ring) c stbn_abc7 stretch-bend parameters for A-B-C atom classes c stbn_cba7 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 8 (both Bond Types 1, 3-membered ring) c stbn_abc8 stretch-bend parameters for A-B-C atom classes c stbn_cba8 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 9 (A-B is Bond Type 1, 4-membered ring) c stbn_abc9 stretch-bend parameters for A-B-C atom classes c stbn_cba9 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 10 (B-C is Bond Type 1, 4-membered ring) c stbn_abc10 stretch-bend parameters for A-B-C atom classes c stbn_cba10 stretch-bend parameters for C-B-A atom classes c Stretch-Bend Type 11 (both Bond Types 1, 4-membered ring) c stbn_abc11 stretch-bend parameters for A-B-C atom classes c stbn_cba11 stretch-bend parameters for C-B-A atom classes c defstbn_abc default stretch-bend parameters for A-B-C classes c defstbn_cba default stretch-bend parameters for C-B-A classes c c real*8, allocatable :: stbn_abc(:,:,:) real*8, allocatable :: stbn_cba(:,:,:) real*8, allocatable :: stbn_abc1(:,:,:) real*8, allocatable :: stbn_cba1(:,:,:) real*8, allocatable :: stbn_abc2(:,:,:) real*8, allocatable :: stbn_cba2(:,:,:) real*8, allocatable :: stbn_abc3(:,:,:) real*8, allocatable :: stbn_cba3(:,:,:) real*8, allocatable :: stbn_abc4(:,:,:) real*8, allocatable :: stbn_cba4(:,:,:) real*8, allocatable :: stbn_abc5(:,:,:) real*8, allocatable :: stbn_cba5(:,:,:) real*8, allocatable :: stbn_abc6(:,:,:) real*8, allocatable :: stbn_cba6(:,:,:) real*8, allocatable :: stbn_abc7(:,:,:) real*8, allocatable :: stbn_cba7(:,:,:) real*8, allocatable :: stbn_abc8(:,:,:) real*8, allocatable :: stbn_cba8(:,:,:) real*8, allocatable :: stbn_abc9(:,:,:) real*8, allocatable :: stbn_cba9(:,:,:) real*8, allocatable :: stbn_abc10(:,:,:) real*8, allocatable :: stbn_cba10(:,:,:) real*8, allocatable :: stbn_abc11(:,:,:) real*8, allocatable :: stbn_cba11(:,:,:) real*8 defstbn_abc(0:4,0:4,0:4) real*8 defstbn_cba(0:4,0:4,0:4) c c c t1_1 torsional parameters for 1-fold, MMFF Torsion Type 1 c t1_2 torsional parameters for 1-fold, MMFF Torsion Type 2 c t2_1 torsional parameters for 2-fold, MMFF Torsion Type 1 c t2_2 torsional parameters for 2-fold, MMFF Torsion Type 2 c t3_1 torsional parameters for 3-fold, MMFF Torsion Type 1 c t3_2 torsional parameters for 3-fold, MMFF Torsion Type 2 c kt_1 string of classes for torsions, MMFF Torsion Type 1 c kt_2 string of classes for torsions, MMFF Torsion Type 2 c c real*8 t1_1(2,0:2000) real*8 t2_1(2,0:2000) real*8 t3_1(2,0:2000) real*8 t1_2(2,0:2000) real*8 t2_2(2,0:2000) real*8 t3_2(2,0:2000) character*16 kt_1(0:2000) character*16 kt_2(0:2000) c c c g scale factors for calculation of MMFF eps c alph atomic polarizabilities for calculation of MMFF eps c nn effective number of valence electrons for MMFF eps c da donor/acceptor atom classes c c real*8 g(maxclass) real*8 alph(maxclass) real*8 nn(maxclass) character*1 da(maxclass) c c c bci bond charge increments for building atom charges c bci_1 bond charge increments for MMFF Bond Type 1 c pbci partial BCI for building missing BCI's c fcadj formal charge adjustment factor c c real*8 bci(100,100) real*8 bci_1(100,100) real*8 pbci(maxclass) real*8 fcadj(maxclass) save end