C Torsional constants of the rotation about virtual-bond dihedral angles
- double precision v1,v2,vlor1,vlor2,vlor3,v0
- integer itortyp,ntortyp,nterm,nlor,nterm_old
+ double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
+ & v11_chyb,v21_chyb,v12_chyb,v22_chyb,v1bend_chyb
+ integer itortyp,ntortyp,nterm,nlor,nterm_old,nterm_kcc_Tb,
+ & nterm_kcc,itortyp_kcc,nbend_kcc_Tb
common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
& v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
& v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
& vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
& vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
+ & v1_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v2_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v11_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v21_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v12_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v22_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v1bend_chyb(maxtermkcc,-maxtor:maxtor),
& itortyp(-ntyp1:ntyp1),ntortyp,
+ & itortyp_kcc(-ntyp1:ntyp1),
& nterm(-maxtor:maxtor,-maxtor:maxtor,2),
- & nlor(-maxtor:maxtor,-maxtor:maxtor,2)
- & ,nterm_old
+ & nlor(-maxtor:maxtor,-maxtor:maxtor,2),
+ & nterm_kcc_Tb(-maxtor:maxtor,-maxtor:maxtor),
+ & nterm_kcc(-maxtor:maxtor,-maxtor:maxtor),
+ & nbend_kcc_Tb(-maxtor:maxtor),
+ & nterm_old
C 6/23/01 - constants for double torsionals
double precision v1c,v1s,v2c,v2s
integer ntermd_1,ntermd_2
C 9/18/99 - added Fourier coeffficients of the expansion of local energy
C surface
double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
- &bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
- integer nloctyp
- common/fourier/ b1(2,0:maxres),b2(2,0:maxres),b(13,0:maxtor),
- & bnew1(3,2,-maxtor:maxtor),bnew2(3,2,-maxtor:maxtor),
- & cc(2,2,-maxtor:maxtor),
- & dd(2,2,-maxtor:maxtor),eeold(2,2,-maxtor:maxtor),
- & eenew(2,-maxtor:maxtor),
+ & b,bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
+ integer nloctyp,iloctyp(-ntyp1:ntyp1),itype2loc(-ntyp1:ntyp1)
+ common/fourier/ b1(2,maxres),b2(2,maxres),b(13,-ntyp:ntyp),
+ & bnew1(3,2,-ntyp:ntyp),bnew2(3,2,-ntyp:ntyp),
+ & cc(2,2,-ntyp:ntyp),
+ & dd(2,2,-ntyp:ntyp),eeold(2,2,-ntyp:ntyp),
+ & eenew(2,-ntyp:ntyp),
& ee(2,2,maxres),
- & ctilde(2,2,-maxtor:maxtor),
- & dtilde(2,2,-maxtor:maxtor),b1tilde(2,0:maxres),
+ & ctilde(2,2,-ntyp:ntyp),
+ & dtilde(2,2,-ntyp:ntyp),b1tilde(2,maxres),
& b2tilde(2,maxres),
& gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
- & nloctyp
-
+ & nloctyp,iloctyp,itype2loc