1 C Torsional constants of the rotation about virtual-bond dihedral angles
2 double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
3 & v11_chyb,v21_chyb,v12_chyb,v22_chyb,v1bend_chyb
4 integer itortyp,ntortyp,nterm,nlor,nterm_old,nterm_kcc_Tb,
5 & nterm_kcc,itortyp_kcc,nbend_kcc_Tb
6 common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
7 & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
8 & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
9 & vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
10 & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
11 & v1_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
12 & v2_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
13 & v11_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
14 & v21_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
15 & v12_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
16 & v22_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
17 & v1bend_chyb(maxtermkcc,-maxtor:maxtor),
18 & itortyp(-ntyp1:ntyp1),ntortyp,
19 & itortyp_kcc(-ntyp1:ntyp1),
20 & nterm(-maxtor:maxtor,-maxtor:maxtor,2),
21 & nlor(-maxtor:maxtor,-maxtor:maxtor,2),
22 & nterm_kcc_Tb(-maxtor:maxtor,-maxtor:maxtor),
23 & nterm_kcc(-maxtor:maxtor,-maxtor:maxtor),
24 & nbend_kcc_Tb(-maxtor:maxtor),
26 C 6/23/01 - constants for double torsionals
27 double precision v1c,v1s,v2c,v2s
28 integer ntermd_1,ntermd_2
30 &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
31 &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
32 &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
34 &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
36 & ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
37 & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
38 C 9/18/99 - added Fourier coeffficients of the expansion of local energy
40 double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
41 & b,bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
42 integer nloctyp,iloctyp(-ntyp1:ntyp1),itype2loc(-ntyp1:ntyp1)
43 common/fourier/ b1(2,-maxres:maxres),b2(2,-maxres:maxres),
45 & bnew1(3,2,-ntyp:ntyp),bnew2(3,2,-ntyp:ntyp),
47 & dd(2,2,-ntyp:ntyp),eeold(2,2,-ntyp:ntyp),
48 & eenew(2,-ntyp:ntyp),
50 & ctilde(2,2,-ntyp:ntyp),
51 & dtilde(2,2,-ntyp:ntyp),b1tilde(2,-maxres:maxres),
52 & b2tilde(2,-maxres:maxres),
53 & gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
54 & nloctyp,iloctyp,itype2loc