1 c! Variable Declarations
2 c! Charge of i-th residue, charge of j-th residue,...
3 INTEGER Qi, Qj, Qij, ii, jj, itypi, itypj
7 c! why do *I* have to declare those guys, when it is used throughout the whole code...
8 REAL*8 evdw, evdw_p, evdw_m
9 double precision xi, yi, zi, ctail(3,2), chead(3,2)
10 c! FOLLOWING ARE ***NOT*** in common block!!!
11 c! They are here just for their declarations
12 REAL*8 ecl,elj,equad,epol
15 REAL*8 c1, c2, fac, pom
16 c! switch in the selector choosing which electrostatic energy/gradient function to call
19 REAL*8 sig, sig0ij, sig1, sig2
20 c! intermediates related to distance
21 REAL*8 rij_shift, rrij, R1, R2, RR1, RR2
22 c! intermediates related to angles
23 REAL*8 sinth1sq, sinth2sq
24 c! intermediates of Fgb
25 REAL*8 fgb, ee, ee1, ee2, eps0, pis
27 c! squares of om1, om2 and om12 (those hold cosines of angles
29 REAL*8 sqom1, sqom2, sqom12
31 c! Geometry and general stuff
32 c! a12sq = ai*aj from fgb which is present in Egbpol/Fgbpol,
33 c! Epol/Gpol and others, ee is an intermediate.
34 c! three dimensions for X, Y and Z Cartesians
37 c! square distance and cartesian distances of polar/charged heads of sidechains
38 REAL*8 Rhead, Rhead_distance(3), Rhead_sq
39 c! square distance and cartesian distances of tail(hydrophobic centre of interaction)
40 c! of a given pair of sidechains
41 REAL*8 Rtail, Rtail_distance(3)
42 c! intermediates used in dXhead/dXtail
43 REAL*8 erhead(3), ertail(3), facd1, facd2, erdxi, erdxj
45 c! unit vectors used to calculate R's
46 REAL*8 d1sq, d2sq, d1d2
49 c! intermediates (hold different meanining in different places)
50 REAL*8 bat, hawk, eagle, condor, sparrow, rosella
53 c! holds 1/eps_in - 1/eps_out which appears in EGBpol Makowski et al JPCB 2011
55 REAL*8 eps_inout_fac, eps_in
59 Real*8 dFdR, dFdL, dFdOM1, dFdOM2, dFdOM12
60 c! Kronecker Delta used for dXhead/dXtail derivatives
64 REAL*8 dGCLdR, dGCLdOM1, dGCLdOM2, dGCLdOM12
68 REAL*8 Egb, dGGBdFGB, dGGBdR
69 REAL*8 dFGBdR, alphapol1, alphapol2
73 REAL*8 dPOLdOM1, dPOLdOM2, dPOLdR1, dPOLdR2
74 REAL*8 dFGBdOM1, dFGBdOM2, dFGBdR1, dFGBdR2
75 REAL*8 dPOLdFGB1, dPOLdFGB2, MomoFac1, MomoFac2
76 REAL*8 erhead_tail(3,2)
79 REAL*8 Fisocav, dGCVdR
80 c! alpha parameters for Fisocav/Gisocav
81 REAL*8 al1, al2, al3, al4, csig
86 c! alphas from the equation
89 Real*8 chif, lambf, chilambf
90 REAL*8 top, bot, dtop, dbot, botsq
91 REAL*8 chis1, chis2, chis12
93 REAL*8 dCAVdOM1, dCAVdOM2, dCAVdOM12
97 REAL*8 wqd, w1, w2, beta1
99 REAl*8 dQUADdR, dQUADdOM1, dQUADdOM2, dQUADdOM12
102 c! parameter, radial derivative
103 REAL*8 eps_head, dGLJdR
106 REAL*8 BetaT, eheadtail, weightbol, sumweight
107 c! this thing holds intermediates and final value
108 c! (dimensions, gvdw(c/x)(i/j),intermediate(1) or final(2))
109 REAL*8 gheadtail(3,4,2)
111 c! Now Commonize what we need to
112 COMMON /emp/ Qi, Qj, Qij, ii, jj, itypi, itypj, xi, yi, zi
113 & , sqom1, sqom2, sqom12, chead, ctail
114 & , al1, al2, al3, al4
116 & , Rhead, Rhead_distance, Rtail, Rtail_distance
118 & , d1sq, d2sq, d1, d2, d1d2
119 & , eps_inout_fac, eps_in, wqd, eps_head, a12sq
120 & , chis1, chis2, chis12, sig1, sig2, sig0ij
122 & , dFdR, dFdL, dFdOM1, dFdOM2, dFdOM12
123 & , dCAVdOM1, dCAVdOM2, dCAVdOM12
124 & , dGCLdOM1, dGCLdOM2, dGCLdOM12
125 & , dPOLdOM1, dPOLdOM2
126 & , dQUADdR, dQUADdOM1, dQUADdOM2, dQUADdOM12