1 C Change 12/1/95 - common block CONTACTS1 included.
2 integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont,
4 double precision facont,gacont,g_contij,ekont,
5 & gacontp_hb1,gacontp_hb2,gacontp_hb3,gacontm_hb1,gacontm_hb2,
6 & gacontm_hb3,gacont_hbr,grij_hb_cont,facont_hb,ees0p,
8 common /contacts/ ncont,ncont_ref,icont(2,maxcont),
10 common /contacts1/ facont(maxconts,maxres),
11 & gacont(3,maxconts,maxres),
12 & num_cont(maxres),jcont(maxconts,maxres)
13 C 12/26/95 - H-bonding contacts
15 & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
16 & gacontp_hb3(3,maxconts,maxres),
17 & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
18 & gacontm_hb3(3,maxconts,maxres),
19 & gacont_hbr(3,maxconts,maxres),
20 & grij_hb_cont(3,maxconts,maxres),
21 & facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
22 & ees0m(maxconts,maxres),d_cont(maxconts,maxres),
23 & num_cont_hb(maxres),jcont_hb(maxconts,maxres)
24 C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole
26 C Interactions of pseudo-dipoles generated by loc-el interactions.
27 double precision dip,dipderg,dipderx
28 common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
29 & dipderx(3,5,4,maxconts,maxres)
30 C 10/30/99 Added other pre-computed vectors and matrices needed
31 C to calculate three - six-order el-loc correlation terms
32 double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
33 & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,gmu,gUb2,
34 & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der,
36 common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
37 & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
38 & obrot_der(2,maxres),obrot2_der(2,maxres)
39 C This common block contains vectors and matrices dependent on a single
41 common /precomp1/ Ub2(2,maxres),Ub2der(2,maxres),mu(2,maxres),
42 & gmu(2,maxres),gUb2(2,maxres),
43 & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
44 & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
45 & DtUg2(2,2,maxres),DtUg2der(2,2,maxres),Ctobr(2,maxres),
46 & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres),
48 C This common block contains vectors and matrices dependent on two
49 C consecutive amino-acid residues.
50 double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
51 & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder,
52 & Ug2DtEUg,Ug2DtEUgder
53 common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
54 & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
55 & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
56 & DtUg2EUg(2,2,maxres),DtUg2EUgder(2,2,2,maxres),
57 & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres)
58 double precision costab,sintab,costab2,sintab2
59 common /rotat_old/ costab(maxres),sintab(maxres),
60 & costab2(maxres),sintab2(maxres),muder(2,maxres)
61 C This common block contains dipole-interaction matrices and their
62 C Cartesian derivatives.
63 double precision a_chuj,a_chuj_der
64 common /dipmat/ a_chuj(2,2,maxconts,maxres),
65 & a_chuj_der(2,2,3,5,maxconts,maxres)
66 double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
67 & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
68 & AEAb2,AEAb2derg,AEAb2derx,ADtEA1,ADtEA1derg,ADtEA1derx,
69 & EAEA, EAEAderg, EAEAderx
70 common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
71 & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
72 & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
73 & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
74 & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
75 & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
76 & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),