X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=34de14ed092b6da743746054da89d130b4c7d678;hb=4963e9c194befc441ce64235db56bc840efca9ea;hp=3ed83ca36435cced0d6fd0ef82f4471f960590f8;hpb=a8d848a53132a158ba39f3aa1cb20cb382d18f84;p=unres.git

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 3ed83ca..34de14e 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5654,9 +5654,10 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       do i=ithet_start,ithet_end
+        if (i.eq.2) cycle
 c        print *,i,itype(i-1),itype(i),itype(i-2)
-        if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
-     &  .or.itype(i).eq.ntyp1) cycle
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
+     &  .or.(itype(i).eq.ntyp1)) cycle
 C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
 
         if (iabs(itype(i+1)).eq.20) iblock=2
@@ -6787,6 +6788,7 @@ C 6/23/01 Compute double torsional energy
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
       include 'COMMON.TORCNSTR'
+      include 'COMMON.CONTROL'
       logical lprn
 C Set lprn=.true. for debugging
       lprn=.false.
@@ -6803,6 +6805,7 @@ C     &      ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1))) cycle
      &  (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
      &  (itype(i+1).eq.ntyp1)) cycle
 C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
+        etors_d_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -6837,6 +6840,8 @@ C          v1cij=v1c(1,j,itori,itori1,itori2,iblock,ntblock)
           sinphi2=dsin(j*phii1)
           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
      &     v2cij*cosphi2+v2sij*sinphi2
+          if (energy_dec) etors_d_ii=etors_d_ii+
+     &     v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
@@ -6852,12 +6857,17 @@ C          v1cij=v1c(1,j,itori,itori1,itori2,iblock,ntblock)
             sinphi1m2=dsin(l*phii-(k-l)*phii1)
             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
+            if (energy_dec) etors_d_ii=etors_d_ii+
+     &        v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+     &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2) 
           enddo
         enddo
+          if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &         'etor_d',i,etors_d_ii
         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
       enddo