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
- common/torsion/ v0(maxtor,maxtor),
- & v1(maxterm,maxtor,maxtor),
- & v2(maxterm,maxtor,maxtor),
- & vlor1(maxlor,maxtor,maxtor),
- & vlor2(maxlor,maxtor,maxtor),
- & vlor3(maxlor,maxtor,maxtor),
- & nterm(maxtor,maxtor),
- & nlor(maxtor,maxtor),
- & nterm_old,
- & itortyp(ntyp),
- & ntortyp
+ double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
+ & v1_chyb,v2_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),
+ & v1_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+ & v2_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_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
- common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+ common /torsiond/
+ &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+ &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+ &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+ & -maxtor:maxtor,2),
+ &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+ & -maxtor:maxtor,2),
+ & ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+ & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,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
+ double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
+ &bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
integer nloctyp
- common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
- & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
- & dtilde(2,2,maxtor),b1tilde(2,maxtor),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),
+ & ee(2,2,maxres),
+ & ctilde(2,2,-maxtor:maxtor),
+ & dtilde(2,2,-maxtor:maxtor),b1tilde(2,0:maxres),
+ & b2tilde(2,maxres),
+ & gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
+ & nloctyp
+