implementation of czybyszeb grad ok

[unres.git] / source / unres / src_MD-M / COMMON.TORSION

diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION
index d9a2fea..56c86ac 100644 (file)
--- 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,
+     & v1_chyb,v2_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 +10,16 @@ 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),
+     &    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