ESSENTIAL CHANGE - BUG FIX in ENERGY to have old Correlation

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 3192819..3e1eb6e 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2719,6 +2719,17 @@ c       write(iout,*)  'b1=',b1(1,i-2)
 c       write (iout,*) 'theta=', theta(i-1)
        enddo
 #else
+        if (i.gt. nnt+2 .and. i.lt.nct+2) then
+          iti = itortyp(itype(i-2))
+        else
+          iti=ntortyp+1
+        endif
+c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+        if (i.gt. nnt+1 .and. i.lt.nct+1) then
+          iti1 = itortyp(itype(i-1))
+        else
+          iti1=ntortyp+1
+        endif
         b1(1,i-2)=b(3,iti)
         b1(2,i-2)=b(5,iti)
         b2(1,i-2)=b(2,iti)
@@ -2873,6 +2884,7 @@ c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         do k=1,2
           mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
         enddo
+C        write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2)
 c        write (iout,*) 'mu ',mu(:,i-2),i-2
 cd        write (iout,*) 'mu1',mu1(:,i-2)
 cd        write (iout,*) 'mu2',mu2(:,i-2)
@@ -3987,7 +3999,7 @@ C Contribution to the local-electrostatic energy coming from the i-j pair
      &     +a33*muij(4)
 c          write (iout,*) 'i',i,' j',j,itype(i),itype(j),
 c     &                     ' eel_loc_ij',eel_loc_ij
-c          write(iout,*) 'muije=',muij(1),muij(2),muij(3),muij(4)
+C          write(iout,*) 'muije=',i,j,muij(1),muij(2),muij(3),muij(4)
 C Calculate patrial derivative for theta angle
 #ifdef NEWCORR
          geel_loc_ij=a22*gmuij1(1)

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index c228c20..b8e07c5 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -913,7 +913,7 @@ C lipbufthick is thickenes of lipid buffore
      &  +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
       bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
-        write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
+C        write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
 C checking the distance
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
@@ -1843,6 +1843,8 @@ c        print *,"itilde3 i iti iti1",i,iti,iti1
         do k=1,2
           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
         enddo
+C        write (iout,*) 'mumu',i,b1(1,iti),Ub2(1,i-2)
+
 C Vectors and matrices dependent on a single virtual-bond dihedral.
         call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
         call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2)) 
@@ -2464,8 +2466,9 @@ C Contribution to the local-electrostatic energy coming from the i-j pair
           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
      &     +a33*muij(4)
 c          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
-c          write (iout,'(a6,2i5,0pf7.3)')
-c     &            'eelloc',i,j,eel_loc_ij
+C          write (iout,'(a6,2i5,0pf7.3)')
+C     &            'eelloc',i,j,eel_loc_ij
+C          write(iout,*) 'muije=',i,j,muij(1),muij(2),muij(3),muij(4)
 c          write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
           eel_loc=eel_loc+eel_loc_ij
 C Partial derivatives in virtual-bond dihedral angles gamma
@@ -2803,6 +2806,16 @@ C Cartesian derivatives
         enddo
         endif
       else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
+      if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+     & .or.((i+5).gt.nres)
+     & .or.((i-1).le.0)
+C end of changes suggested by Ana
+     &    .or. itype(i+3).eq.ntyp1
+     &    .or. itype(i+4).eq.ntyp1
+     &    .or. itype(i+5).eq.ntyp1
+     &    .or. itype(i).eq.ntyp1
+     &    .or. itype(i-1).eq.ntyp1) goto 178
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C               Fourth-order contributions
@@ -2942,6 +2955,7 @@ C Remaining derivatives of this turn contribution
           gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
         enddo
         endif
+ 178  continue
       endif          
       return
       end