eback_sc_corr do intertyp=1,3

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 61cf2d9..3a7a1f6 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -1679,9 +1679,10 @@ c     &        " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
      &        evdwij
             endif
 
-            if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') 
-     &                        'evdw',i,j,evdwij
-
+            if (energy_dec) then
+              write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij
+              call flush(iout)
+            endif
 C Calculate gradient components.
             e1=e1*eps1*eps2rt**2*eps3rt**2
             fac=-expon*(e1+evdwij)*rij_shift
@@ -4493,6 +4494,8 @@ c
       do i=ibondp_start,ibondp_end
         diff = vbld(i)-vbldp0
 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+        if (energy_dec)    write (iout,'(a7,i5,4f7.3)') 
+     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
         estr=estr+diff*diff
         do j=1,3
           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
@@ -4511,6 +4514,12 @@ c
             diff=vbld(i+nres)-vbldsc0(1,iti)
 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            if (energy_dec)  then
+              write (iout,*) 
+     &         "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &         AKSC(1,iti),AKSC(1,iti)*diff*diff
+              call flush(iout)
+            endif
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -4801,7 +4810,7 @@ C
           sinkt(k)=dsin(k*theti2)
         enddo
 C        if (i.gt.3) then
-         if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -5993,8 +6002,7 @@ cc Omicron is flat angle depending on the value of first digit
 c(see comment below)
 C        print *,i,tauangle(1,i)
         
-c        do intertyp=1,3 !intertyp
-        do intertyp=2,2 !intertyp
+        do intertyp=1,3 !intertyp
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca