BONDS ! !V(bond) = Kb(b - b0)**2 ! !Kb: kcal/mole/A**2 !b0: A ! !atom type Kb b0 ! !silicon section (experimental alek@ks.uiuc.edu) N_2 SI_1 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_3 SI_1 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_1 SI_2 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_2 SI_2 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_3 SI_2 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_1 SI_3 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_2 SI_3 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_3 SI_3 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_1 SI_4 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_2 SI_4 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) N_3 SI_4 5.001 1.777 !expanding Moorse potential (Wendel,JCP1992) ANGLES ! !V(angle) = Ktheta(Theta - Theta0)**2 ! !V(Urey-Bradley) = Kub(S - S0)**2 ! !Ktheta: kcal/mole/rad**2 !Theta0: degrees !Kub: kcal/mole/A**2 (Urey-Bradley) !S0: A ! !atom types Ktheta Theta0 Kub S0 ! !silicon section (experimental alek@ks.uiuc.edu) N_1 SI_2 N_2 0.001 109.47 ! (Wendel,JCP1992) N_1 SI_2 N_3 0.001 109.47 ! (Wendel,JCP1992) N_2 SI_2 N_2 0.001 109.47 ! (Wendel,JCP1992) N_2 SI_2 N_3 0.001 109.47 ! (Wendel,JCP1992) N_3 SI_2 N_3 0.001 109.47 ! (Wendel,JCP1992) N_1 SI_3 N_1 0.001 109.47 ! (Wendel,JCP1992) N_1 SI_3 N_2 0.001 109.47 ! (Wendel,JCP1992) N_1 SI_3 N_3 0.001 109.47 ! (Wendel,JCP1992) N_2 SI_3 N_2 0.001 109.47 ! (Wendel,JCP1992) N_2 SI_3 N_3 0.001 109.47 ! (Wendel,JCP1992) N_3 SI_3 N_3 0.001 109.47 ! (Wendel,JCP1992)0 N_1 SI_4 N_1 0.001 109.47 ! (Wendel,JCP1992) N_1 SI_4 N_2 0.001 109.47 ! (Wendel,JCP1992) N_1 SI_4 N_3 0.001 109.47 ! (Wendel,JCP1992) N_2 SI_4 N_2 0.001 109.47 ! (Wendel,JCP1992) N_2 SI_4 N_3 0.001 109.47 ! (Wendel,JCP1992) N_3 SI_4 N_3 0.001 109.47 ! (Wendel,JCP1992) SI_1 N_2 SI_2 0.001 120.0 ! (Wendel,JCP1992) SI_1 N_2 SI_3 0.001 120.0 ! (Wendel,JCP1992) SI_1 N_2 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_2 N_2 SI_2 0.001 120.0 ! (Wendel,JCP1992) SI_2 N_2 SI_3 0.001 120.0 ! (Wendel,JCP1992) SI_2 N_2 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_3 N_2 SI_3 0.001 120.0 ! (Wendel,JCP1992) SI_3 N_2 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_4 N_2 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_1 N_3 SI_1 0.001 120.0 ! (Wendel,JCP1992) SI_1 N_3 SI_2 0.001 120.0 ! (Wendel,JCP1992) SI_1 N_3 SI_3 0.001 120.0 ! (Wendel,JCP1992) SI_1 N_3 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_2 N_3 SI_2 0.001 120.0 ! (Wendel,JCP1992) SI_2 N_3 SI_3 0.001 120.0 ! (Wendel,JCP1992) SI_2 N_3 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_3 N_3 SI_3 0.001 120.0 ! (Wendel,JCP1992) SI_3 N_3 SI_4 0.001 120.0 ! (Wendel,JCP1992) SI_4 N_3 SI_4 0.001 120.0 ! (Wendel,JCP1992) NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 !adm jr., 5/08/91, suggested cutoff scheme ! !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] ! !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j ! !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 ! ! ! ions, note lack of NBFIXes ! SOD 0.0 -0.0469 1.36375 ! sodium ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol POT 0.0 -0.0870 1.76375 ! potassium ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol CLA 0.0 -0.150 2.27 ! chloride ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol CAL 0.0 -0.120 1.367 ! Calcium ! S. Marchand and B. Roux, dA = -384.8 kcal/mol MG 0.0 -0.0150 1.18500 ! Magnesium ! B. Roux dA = -441.65 CES 0.0 -0.1900 2.100 ! Cesium, so far untested. ! ! silicon parameters (wendelJCP1992;MayoJPC1990) ! N_0 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997 ! for Si3N4, alek@ks.uiuc.edu from WendelJCP1992 N_1 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997 ! for Si3N4, alek@ks.uiuc.edu from WendelJCP1992 N_2 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997 ! for Si3N4, alek@ks.uiuc.edu from WendelJCP1992 N_3 0.0 -0.1900 1.9975 0.000000 -0.1900 1.997 ! for Si3N4, alek@ks.uiuc.edu from WendelJCP1992 SI_0 0.0 -0.3100 2.135 0.000000 -0.3100 2.135 ! for Si3N4, alek@ks.uiuc.edu from MayoJPC1990 SI_1 0.0 -0.3100 2.135 0.000000 -0.3100 2.135 ! for Si3N4, alek@ks.uiuc.edu from MayoJPC1990 SI_2 0.0 -0.3100 2.135 0.000000 -0.3100 2.135 ! for Si3N4, alek@ks.uiuc.edu from MayoJPC1990 SI_3 0.0 -0.3100 2.135 0.000000 -0.3100 2.135 ! for Si3N4, alek@ks.uiuc.edu from MayoJPC1990 SI_4 0.0 -0.3100 2.135 0.000000 -0.3100 2.135 ! for Si3N4, alek@ks.uiuc.edu from MayoJPC1990 HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use ! READ PARAM APPEND CARD ! to append hbond parameters from the file: par_hbond.inp END