X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.TORSION;h=e7c54a02c7c09ef4d0a9cc37a9740d16b177f456;hb=ef5c2db5e1a87e39920a656b80fb579261f6b33a;hp=d9a2fea0e48c3d99853ead8448b6c676327a4495;hpb=aedd2f72960d9cec69fcc7f0b6fd6555c7e22312;p=unres.git

diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION
index d9a2fea..e7c54a0 100644
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -1,7 +1,8 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
-      double precision v1,v2,vlor1,vlor2,vlor3,v0
+      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
+     &   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),
@@ -9,14 +10,18 @@ C Torsional constants of the rotation about virtual-bond dihedral angles
      &    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,-maxtor:maxtor,-maxtor:maxtor),
-     &    v2_chyb(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_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
@@ -33,17 +38,16 @@ C 6/23/01 - constants for double torsionals
 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