X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=4bccdf36ae8d1a6d9fdb3585da5079c52a4ffc18;hb=a1953980c122f82fd806f581a2283088396f8bff;hp=9c25867a240fd8259291474d0efc53aa3ddf2820;hpb=46c8f81d71c5f35d61b4365c9d93f6e22677efbb;p=unres.git

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 9c25867..4bccdf3 100644
--- 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
@@ -4513,9 +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)  write (iout,*) 
-     &      "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-     &      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)
@@ -4806,7 +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(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -5985,7 +5989,7 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
 C        do i=42,42
-        esccor_ii=0.0D0
+
         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -5998,8 +6002,8 @@ 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
+         esccor_ii=0.0D0
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
@@ -6021,9 +6025,12 @@ c   3 = SC...Ca...Ca...SCi
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
+          if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+          if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+     &         'esccor',i,intertyp,esccor_ii
 C        print *,i,tauangle(1,i),gloci
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
 c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi