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=23aafae824958a2e51b6659a3d3cfed63c058630;hb=1e3c2bda475e5d4031b8dab868bb8bf379a9e388;hp=6d6e18cd70e7819cd1c1e1b1b84c2a73fe9c66d6;hpb=faea29f012ec8e63652b824ecdd37305fdf75ed8;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 6d6e18c..23aafae 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -152,9 +152,9 @@ c      print *,"Processor",myrank," left VEC_AND_DERIV"
             eello_turn4=0.0d0
          endif
       else
-c        write (iout,*) "Soft-spheer ELEC potential"
-        call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
-     &   eello_turn4)
+        write (iout,*) "Soft-spheer ELEC potential"
+c        call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
+c     &   eello_turn4)
       endif
 c      print *,"Processor",myrank," computed UELEC"
 C
@@ -711,7 +711,7 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
+c#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -720,7 +720,7 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
+c#undef DEBUG
         do i=1,nres
          do j=1,3
           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
@@ -740,7 +740,7 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+c#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -749,7 +749,7 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
+c#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
@@ -1425,9 +1425,9 @@ c     if (icall.eq.0) lprn=.false.
       ind=0
 C the loop over all 27 posible neigbours (for xshift=0,yshift=0,zshift=0
 C we have the original box)
-      do xshift=-1,1
-      do yshift=-1,1
-      do zshift=-1,1
+C      do xshift=-1,1
+C      do yshift=-1,1
+C      do zshift=-1,1
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
@@ -1436,30 +1436,39 @@ C we have the original box)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
 C Return atom into box, boxxsize is size of box in x dimension
-  134   continue
-        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
-        if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
+c  134   continue
+c        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
+c        if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
 C Condition for being inside the proper box
-        if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
-     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
-        go to 134
-        endif
-  135   continue
-        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
-        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
+c        if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
+c     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
+c        go to 134
+c        endif
+c  135   continue
+c        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
+c        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
 C Condition for being inside the proper box
-        if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
-     &       (yi.lt.((yshift-0.5d0)*boxysize))) then
-        go to 135
-        endif
-  136   continue
-        if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
-        if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+c        if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
+c     &       (yi.lt.((yshift-0.5d0)*boxysize))) then
+c        go to 135
+c        endif
+c  136   continue
+c        if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
+c        if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
 C Condition for being inside the proper box
-        if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
-     &       (zi.lt.((zshift-0.5d0)*boxzsize))) then
-        go to 136
-        endif
+c        if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
+c     &       (zi.lt.((zshift-0.5d0)*boxzsize))) then
+c        go to 136
+c        endif
+          xi=mod(xi,boxxsize)
+          if (xi.lt.0) xi=xi+boxxsize
+          yi=mod(yi,boxysize)
+          if (yi.lt.0) yi=yi+boxysize
+          zi=mod(zi,boxzsize)
+          if (zi.lt.0) zi=zi+boxzsize
+C          xi=xi+xshift*boxxsize
+C          yi=yi+yshift*boxysize
+C          zi=zi+zshift*boxzsize
 
         dxi=dc_norm(1,nres+i)
         dyi=dc_norm(2,nres+i)
@@ -1505,37 +1514,73 @@ c           alf12=0.0D0
             yj=c(2,nres+j)
             zj=c(3,nres+j)
 C Return atom J into box the original box
-  137   continue
-        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
-        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+c  137   continue
+c        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
 C Condition for being inside the proper box
-        if ((xj.gt.((0.5d0)*boxxsize)).or.
-     &       (xj.lt.((-0.5d0)*boxxsize))) then
-        go to 137
-        endif
-  138   continue
-        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
-        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+c        if ((xj.gt.((0.5d0)*boxxsize)).or.
+c     &       (xj.lt.((-0.5d0)*boxxsize))) then
+c        go to 137
+c        endif
+c  138   continue
+c        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
 C Condition for being inside the proper box
-        if ((yj.gt.((0.5d0)*boxysize)).or.
-     &       (yj.lt.((-0.5d0)*boxysize))) then
-        go to 138
-        endif
-  139   continue
-        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
-        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+c        if ((yj.gt.((0.5d0)*boxysize)).or.
+c     &       (yj.lt.((-0.5d0)*boxysize))) then
+c        go to 138
+c        endif
+c  139   continue
+c        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
 C Condition for being inside the proper box
-        if ((zj.gt.((0.5d0)*boxzsize)).or.
-     &       (zj.lt.((-0.5d0)*boxzsize))) then
-        go to 139
-        endif
-
+c        if ((zj.gt.((0.5d0)*boxzsize)).or.
+c     &       (zj.lt.((-0.5d0)*boxzsize))) then
+c        go to 139
+c        endif
+          xj=mod(xj,boxxsize)
+          if (xj.lt.0) xj=xj+boxxsize
+          yj=mod(yj,boxysize)
+          if (yj.lt.0) yj=yj+boxysize
+          zj=mod(zj,boxzsize)
+          if (zj.lt.0) zj=zj+boxzsize
+      dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      xj_safe=xj
+      yj_safe=yj
+      zj_safe=zj
+      subchap=0
+      do xshift=-1,1
+      do yshift=-1,1
+      do zshift=-1,1
+          xj=xj_safe+xshift*boxxsize
+          yj=yj_safe+yshift*boxysize
+          zj=zj_safe+zshift*boxzsize
+          dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+          if(dist_temp.lt.dist_init) then
+            dist_init=dist_temp
+            xj_temp=xj
+            yj_temp=yj
+            zj_temp=zj
+            subchap=1
+          endif
+       enddo
+       enddo
+       enddo
+       if (subchap.eq.1) then
+          xj=xj_temp-xi
+          yj=yj_temp-yi
+          zj=zj_temp-zi
+       else
+          xj=xj_safe-xi
+          yj=yj_safe-yi
+          zj=zj_safe-zi
+       endif
             dxj=dc_norm(1,nres+j)
             dyj=dc_norm(2,nres+j)
             dzj=dc_norm(3,nres+j)
-            xj=xj-xi
-            yj=yj-yi
-            zj=zj-zi
+C            xj=xj-xi
+C            yj=yj-yi
+C            zj=zj-zi
 c            write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
 c            write (iout,*) "j",j," dc_norm",
 c     &       dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
@@ -1609,9 +1654,9 @@ C Calculate angular part of the gradient.
           enddo      ! j
         enddo        ! iint
       enddo          ! i
-      enddo          ! zshift
-      enddo          ! yshift
-      enddo          ! xshift
+C      enddo          ! zshift
+C      enddo          ! yshift
+C      enddo          ! xshift
 c      write (iout,*) "Number of loop steps in EGB:",ind
 cccc      energy_dec=.false.
       return
@@ -2884,30 +2929,36 @@ C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*dzi
 C Return atom into box, boxxsize is size of box in x dimension
-  184   continue
-        if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
-        if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
-C Condition for being inside the proper box
-        if ((xmedi.gt.((0.5d0)*boxxsize)).or.
-     &       (xmedi.lt.((-0.5d0)*boxxsize))) then
-        go to 184
-        endif
-  185   continue
-        if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
-        if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
-C Condition for being inside the proper box
-        if ((ymedi.gt.((0.5d0)*boxysize)).or.
-     &       (ymedi.lt.((-0.5d0)*boxysize))) then
-        go to 185
-        endif
-  186   continue
-        if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
-        if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+c  184   continue
+c        if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c        if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
 C Condition for being inside the proper box
-        if ((zmedi.gt.((0.5d0)*boxzsize)).or.
-     &       (zmedi.lt.((-0.5d0)*boxzsize))) then
-        go to 186
-        endif
+c        if ((xmedi.gt.((0.5d0)*boxxsize)).or.
+c     &       (xmedi.lt.((-0.5d0)*boxxsize))) then
+c        go to 184
+c        endif
+c  185   continue
+c        if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c        if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+cC Condition for being inside the proper box
+c        if ((ymedi.gt.((0.5d0)*boxysize)).or.
+c     &       (ymedi.lt.((-0.5d0)*boxysize))) then
+c        go to 185
+c        endif
+c  186   continue
+c        if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c        if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+cC Condition for being inside the proper box
+c        if ((zmedi.gt.((0.5d0)*boxzsize)).or.
+c     &       (zmedi.lt.((-0.5d0)*boxzsize))) then
+c        go to 186
+c        endif
+          xmedi=mod(xmedi,boxxsize)
+          if (xmedi.lt.0) xmedi=xmedi+boxxsize
+          ymedi=mod(ymedi,boxysize)
+          if (ymedi.lt.0) ymedi=ymedi+boxysize
+          zmedi=mod(zmedi,boxzsize)
+          if (zmedi.lt.0) zmedi=zmedi+boxzsize
         num_conti=0
         call eelecij(i,i+2,ees,evdw1,eel_loc)
         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
@@ -2931,30 +2982,36 @@ C Condition for being inside the proper box
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*dzi
 C Return atom into box, boxxsize is size of box in x dimension
-  194   continue
-        if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
-        if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
+c  194   continue
+c        if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c        if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
 C Condition for being inside the proper box
-        if ((xmedi.gt.((0.5d0)*boxxsize)).or.
-     &       (xmedi.lt.((-0.5d0)*boxxsize))) then
-        go to 194
-        endif
-  195   continue
-        if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
-        if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+c        if ((xmedi.gt.((0.5d0)*boxxsize)).or.
+c     &       (xmedi.lt.((-0.5d0)*boxxsize))) then
+c        go to 194
+c        endif
+c  195   continue
+c        if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c        if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
 C Condition for being inside the proper box
-        if ((ymedi.gt.((0.5d0)*boxysize)).or.
-     &       (ymedi.lt.((-0.5d0)*boxysize))) then
-        go to 195
-        endif
-  196   continue
-        if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
-        if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+c        if ((ymedi.gt.((0.5d0)*boxysize)).or.
+c     &       (ymedi.lt.((-0.5d0)*boxysize))) then
+c        go to 195
+c        endif
+c  196   continue
+c        if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c        if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
 C Condition for being inside the proper box
-        if ((zmedi.gt.((0.5d0)*boxzsize)).or.
-     &       (zmedi.lt.((-0.5d0)*boxzsize))) then
-        go to 196
-        endif
+c        if ((zmedi.gt.((0.5d0)*boxzsize)).or.
+c     &       (zmedi.lt.((-0.5d0)*boxzsize))) then
+c        go to 196
+c        endif
+          xmedi=mod(xmedi,boxxsize)
+          if (xmedi.lt.0) xmedi=xmedi+boxxsize
+          ymedi=mod(ymedi,boxysize)
+          if (ymedi.lt.0) ymedi=ymedi+boxysize
+          zmedi=mod(zmedi,boxzsize)
+          if (zmedi.lt.0) zmedi=zmedi+boxzsize
 
         num_conti=num_cont_hb(i)
         call eelecij(i,i+3,ees,evdw1,eel_loc)
@@ -2963,9 +3020,9 @@ C Condition for being inside the proper box
         num_cont_hb(i)=num_conti
       enddo   ! i
 C Loop over all neighbouring boxes
-      do xshift=-1,1
-      do yshift=-1,1
-      do zshift=-1,1
+C      do xshift=-1,1
+C      do yshift=-1,1
+C      do zshift=-1,1
 c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
@@ -2983,31 +3040,41 @@ c
         xmedi=c(1,i)+0.5d0*dxi
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*dzi
-C Return atom into box, boxxsize is size of box in x dimension
-  164   continue
-        if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
-        if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
-C Condition for being inside the proper box
-        if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or.
-     &       (xmedi.lt.((xshift-0.5d0)*boxxsize))) then
-        go to 164
-        endif
-  165   continue
-        if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize
-        if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+          xmedi=mod(xmedi,boxxsize)
+          if (xmedi.lt.0) xmedi=xmedi+boxxsize
+          ymedi=mod(ymedi,boxysize)
+          if (ymedi.lt.0) ymedi=ymedi+boxysize
+          zmedi=mod(zmedi,boxzsize)
+          if (zmedi.lt.0) zmedi=zmedi+boxzsize
+C          xmedi=xmedi+xshift*boxxsize
+C          ymedi=ymedi+yshift*boxysize
+C          zmedi=zmedi+zshift*boxzsize
+
+C Return tom into box, boxxsize is size of box in x dimension
+c  164   continue
+c        if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c        if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
 C Condition for being inside the proper box
-        if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or.
-     &       (ymedi.lt.((yshift-0.5d0)*boxysize))) then
-        go to 165
-        endif
-  166   continue
-        if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
-        if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+c        if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or.
+c     &       (xmedi.lt.((xshift-0.5d0)*boxxsize))) then
+c        go to 164
+c        endif
+c  165   continue
+c        if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c        if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize
 C Condition for being inside the proper box
-        if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or.
-     &       (zmedi.lt.((zshift-0.5d0)*boxzsize))) then
-        go to 166
-        endif
+c        if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or.
+c     &       (ymedi.lt.((yshift-0.5d0)*boxysize))) then
+c        go to 165
+c        endif
+c  166   continue
+c        if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c        if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+cC Condition for being inside the proper box
+c        if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or.
+c     &       (zmedi.lt.((zshift-0.5d0)*boxzsize))) then
+c        go to 166
+c        endif
 
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         num_conti=num_cont_hb(i)
@@ -3021,9 +3088,9 @@ c          write (iout,*) i,j,itype(i),itype(j)
         enddo ! j
         num_cont_hb(i)=num_conti
       enddo   ! i
-      enddo   ! zshift
-      enddo   ! yshift
-      enddo   ! xshift
+C     enddo   ! zshift
+C      enddo   ! yshift
+C      enddo   ! xshift
 
 c      write (iout,*) "Number of loop steps in EELEC:",ind
 cd      do i=1,nres
@@ -3096,35 +3163,72 @@ C          zj=c(3,j)+0.5D0*dzj-zmedi
           xj=c(1,j)+0.5D0*dxj
           yj=c(2,j)+0.5D0*dyj
           zj=c(3,j)+0.5D0*dzj
+          xj=mod(xj,boxxsize)
+          if (xj.lt.0) xj=xj+boxxsize
+          yj=mod(yj,boxysize)
+          if (yj.lt.0) yj=yj+boxysize
+          zj=mod(zj,boxzsize)
+          if (zj.lt.0) zj=zj+boxzsize
+      dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      xj_safe=xj
+      yj_safe=yj
+      zj_safe=zj
+      isubchap=0
+      do xshift=-1,1
+      do yshift=-1,1
+      do zshift=-1,1
+          xj=xj_safe+xshift*boxxsize
+          yj=yj_safe+yshift*boxysize
+          zj=zj_safe+zshift*boxzsize
+          dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+          if(dist_temp.lt.dist_init) then
+            dist_init=dist_temp
+            xj_temp=xj
+            yj_temp=yj
+            zj_temp=zj
+            isubchap=1
+          endif
+       enddo
+       enddo
+       enddo
+       if (isubchap.eq.1) then
+          xj=xj_temp-xmedi
+          yj=yj_temp-ymedi
+          zj=zj_temp-zmedi
+       else
+          xj=xj_safe-xmedi
+          yj=yj_safe-ymedi
+          zj=zj_safe-zmedi
+       endif
 C        if ((i+3).lt.j) then !this condition keeps for turn3 and turn4 not subject to PBC
-  174   continue
-        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
-        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+c  174   continue
+c        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
 C Condition for being inside the proper box
-        if ((xj.gt.((0.5d0)*boxxsize)).or.
-     &       (xj.lt.((-0.5d0)*boxxsize))) then
-        go to 174
-        endif
-  175   continue
-        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
-        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+c        if ((xj.gt.((0.5d0)*boxxsize)).or.
+c     &       (xj.lt.((-0.5d0)*boxxsize))) then
+c        go to 174
+c        endif
+c  175   continue
+c        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
 C Condition for being inside the proper box
-        if ((yj.gt.((0.5d0)*boxysize)).or.
-     &       (yj.lt.((-0.5d0)*boxysize))) then
-        go to 175
-        endif
-  176   continue
-        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
-        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+c        if ((yj.gt.((0.5d0)*boxysize)).or.
+c     &       (yj.lt.((-0.5d0)*boxysize))) then
+c        go to 175
+c        endif
+c  176   continue
+c        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
 C Condition for being inside the proper box
-        if ((zj.gt.((0.5d0)*boxzsize)).or.
-     &       (zj.lt.((-0.5d0)*boxzsize))) then
-        go to 176
-        endif
+c        if ((zj.gt.((0.5d0)*boxzsize)).or.
+c     &       (zj.lt.((-0.5d0)*boxzsize))) then
+c        go to 176
+c        endif
 C        endif !endPBC condintion
-        xj=xj-xmedi
-        yj=yj-ymedi
-        zj=zj-zmedi
+C        xj=xj-xmedi
+C        yj=yj-ymedi
+C        zj=zj-zmedi
           rij=xj*xj+yj*yj+zj*zj
 
             sss=sscale(sqrt(rij))
@@ -4067,9 +4171,9 @@ C
       r0_scp=4.5d0
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
-      do xshift=-1,1
-      do yshift=-1,1
-      do zshift=-1,1
+C      do xshift=-1,1
+C      do yshift=-1,1
+C      do zshift=-1,1
       do i=iatscp_s,iatscp_e
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
@@ -4077,30 +4181,39 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
         yi=0.5D0*(c(2,i)+c(2,i+1))
         zi=0.5D0*(c(3,i)+c(3,i+1))
 C Return atom into box, boxxsize is size of box in x dimension
-  134   continue
-        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
-        if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
-C Condition for being inside the proper box
-        if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
-     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
-        go to 134
-        endif
-  135   continue
-        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
-        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
+c  134   continue
+c        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
+c        if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
 C Condition for being inside the proper box
-        if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
-     &       (yi.lt.((yshift-0.5d0)*boxysize))) then
-        go to 135
-        endif
-  136   continue
-        if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
-        if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+c        if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
+c     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
+c        go to 134
+c        endif
+c  135   continue
+c        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
+c        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
 C Condition for being inside the proper box
-        if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
-     &       (zi.lt.((zshift-0.5d0)*boxzsize))) then
-        go to 136
-        endif
+c        if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
+c     &       (yi.lt.((yshift-0.5d0)*boxysize))) then
+c        go to 135
+c c       endif
+c  136   continue
+c        if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
+c        if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+cC Condition for being inside the proper box
+c        if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
+c     &       (zi.lt.((zshift-0.5d0)*boxzsize))) then
+c        go to 136
+c        endif
+          xi=mod(xi,boxxsize)
+          if (xi.lt.0) xi=xi+boxxsize
+          yi=mod(yi,boxysize)
+          if (yi.lt.0) yi=yi+boxysize
+          zi=mod(zi,boxzsize)
+          if (zi.lt.0) zi=zi+boxzsize
+C          xi=xi+xshift*boxxsize
+C          yi=yi+yshift*boxysize
+C          zi=zi+zshift*boxzsize
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
@@ -4114,33 +4227,70 @@ C Uncomment following three lines for Ca-p interactions
           xj=c(1,j)
           yj=c(2,j)
           zj=c(3,j)
-  174   continue
-        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
-        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+c  174   continue
+c        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
 C Condition for being inside the proper box
-        if ((xj.gt.((0.5d0)*boxxsize)).or.
-     &       (xj.lt.((-0.5d0)*boxxsize))) then
-        go to 174
-        endif
-  175   continue
-        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
-        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
-C Condition for being inside the proper box
-        if ((yj.gt.((0.5d0)*boxysize)).or.
-     &       (yj.lt.((-0.5d0)*boxysize))) then
-        go to 175
-        endif
-  176   continue
-        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
-        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+c        if ((xj.gt.((0.5d0)*boxxsize)).or.
+c     &       (xj.lt.((-0.5d0)*boxxsize))) then
+c        go to 174
+c        endif
+c  175   continue
+c        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+cC Condition for being inside the proper box
+c        if ((yj.gt.((0.5d0)*boxysize)).or.
+c     &       (yj.lt.((-0.5d0)*boxysize))) then
+c        go to 175
+c        endif
+c  176   continue
+c        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
 C Condition for being inside the proper box
-        if ((zj.gt.((0.5d0)*boxzsize)).or.
-     &       (zj.lt.((-0.5d0)*boxzsize))) then
-        go to 176
-        endif
-          xj=xj-xi
-          yj=yj-yi
-          zj=zj-zi
+c        if ((zj.gt.((0.5d0)*boxzsize)).or.
+c     &       (zj.lt.((-0.5d0)*boxzsize))) then
+c        go to 176
+          xj=mod(xj,boxxsize)
+          if (xj.lt.0) xj=xj+boxxsize
+          yj=mod(yj,boxysize)
+          if (yj.lt.0) yj=yj+boxysize
+          zj=mod(zj,boxzsize)
+          if (zj.lt.0) zj=zj+boxzsize
+      dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      xj_safe=xj
+      yj_safe=yj
+      zj_safe=zj
+      subchap=0
+      do xshift=-1,1
+      do yshift=-1,1
+      do zshift=-1,1
+          xj=xj_safe+xshift*boxxsize
+          yj=yj_safe+yshift*boxysize
+          zj=zj_safe+zshift*boxzsize
+          dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+          if(dist_temp.lt.dist_init) then
+            dist_init=dist_temp
+            xj_temp=xj
+            yj_temp=yj
+            zj_temp=zj
+            subchap=1
+          endif
+       enddo
+       enddo
+       enddo
+       if (subchap.eq.1) then
+          xj=xj_temp-xi
+          yj=yj_temp-yi
+          zj=zj_temp-zi
+       else
+          xj=xj_safe-xi
+          yj=yj_safe-yi
+          zj=zj_safe-zi
+       endif
+c c       endif
+C          xj=xj-xi
+C          yj=yj-yi
+C          zj=zj-zi
           rij=xj*xj+yj*yj+zj*zj
 
           r0ij=r0_scp
@@ -4193,9 +4343,9 @@ cgrad          enddo
 
         enddo ! iint
       enddo ! i
-      enddo !zshift
-      enddo !yshift
-      enddo !xshift
+C      enddo !zshift
+C      enddo !yshift
+C      enddo !xshift
       return
       end
 C-----------------------------------------------------------------------------
@@ -4220,42 +4370,55 @@ C
       dimension ggg(3)
       evdw2=0.0D0
       evdw2_14=0.0d0
+c        print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
-      do xshift=-1,1
-      do yshift=-1,1
-      do zshift=-1,1
+C      do xshift=-1,1
+C      do yshift=-1,1
+C      do zshift=-1,1
       do i=iatscp_s,iatscp_e
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
         zi=0.5D0*(c(3,i)+c(3,i+1))
+          xi=mod(xi,boxxsize)
+          if (xi.lt.0) xi=xi+boxxsize
+          yi=mod(yi,boxysize)
+          if (yi.lt.0) yi=yi+boxysize
+          zi=mod(zi,boxzsize)
+          if (zi.lt.0) zi=zi+boxzsize
+c          xi=xi+xshift*boxxsize
+c          yi=yi+yshift*boxysize
+c          zi=zi+zshift*boxzsize
+c        print *,xi,yi,zi,'polozenie i'
 C Return atom into box, boxxsize is size of box in x dimension
-  134   continue
-        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
-        if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
+c  134   continue
+c        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
+c        if (xi.lt.((xshift-0.5d0)*boxxsize)) xi=xi+boxxsize
 C Condition for being inside the proper box
-        if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
-     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
-        go to 134
-        endif
-  135   continue
-        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
-        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
+c        if ((xi.gt.((xshift+0.5d0)*boxxsize)).or.
+c     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
+c        go to 134
+c        endif
+c  135   continue
+c          print *,xi,boxxsize,"pierwszy"
+
+c        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
+c        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
 C Condition for being inside the proper box
-        if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
-     &       (yi.lt.((yshift-0.5d0)*boxysize))) then
-        go to 135
-        endif
-  136   continue
-        if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
-        if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
+c        if ((yi.gt.((yshift+0.5d0)*boxysize)).or.
+c     &       (yi.lt.((yshift-0.5d0)*boxysize))) then
+c        go to 135
+c        endif
+c  136   continue
+c        if (zi.gt.((zshift+0.5d0)*boxzsize)) zi=zi-boxzsize
+c        if (zi.lt.((zshift-0.5d0)*boxzsize)) zi=zi+boxzsize
 C Condition for being inside the proper box
-        if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
-     &       (zi.lt.((zshift-0.5d0)*boxzsize))) then
-        go to 136
-        endif
+c        if ((zi.gt.((zshift+0.5d0)*boxzsize)).or.
+c     &       (zi.lt.((zshift-0.5d0)*boxzsize))) then
+c        go to 136
+c        endif
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
@@ -4269,37 +4432,76 @@ C Uncomment following three lines for Ca-p interactions
           xj=c(1,j)
           yj=c(2,j)
           zj=c(3,j)
-  174   continue
-        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
-        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
-C Condition for being inside the proper box
-        if ((xj.gt.((0.5d0)*boxxsize)).or.
-     &       (xj.lt.((-0.5d0)*boxxsize))) then
-        go to 174
-        endif
-  175   continue
-        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
-        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+          xj=mod(xj,boxxsize)
+          if (xj.lt.0) xj=xj+boxxsize
+          yj=mod(yj,boxysize)
+          if (yj.lt.0) yj=yj+boxysize
+          zj=mod(zj,boxzsize)
+          if (zj.lt.0) zj=zj+boxzsize
+c  174   continue
+c        if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c        if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
 C Condition for being inside the proper box
-        if ((yj.gt.((0.5d0)*boxysize)).or.
-     &       (yj.lt.((-0.5d0)*boxysize))) then
-        go to 175
-        endif
-  176   continue
-        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
-        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+c        if ((xj.gt.((0.5d0)*boxxsize)).or.
+c     &       (xj.lt.((-0.5d0)*boxxsize))) then
+c        go to 174
+c        endif
+c  175   continue
+c        if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c        if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+cC Condition for being inside the proper box
+c        if ((yj.gt.((0.5d0)*boxysize)).or.
+c     &       (yj.lt.((-0.5d0)*boxysize))) then
+c        go to 175
+c        endif
+c  176   continue
+c        if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c        if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
 C Condition for being inside the proper box
-        if ((zj.gt.((0.5d0)*boxzsize)).or.
-     &       (zj.lt.((-0.5d0)*boxzsize))) then
-        go to 176
-        endif
-          xj=xj-xi
-          yj=yj-yi
-          zj=zj-zi
+c        if ((zj.gt.((0.5d0)*boxzsize)).or.
+c     &       (zj.lt.((-0.5d0)*boxzsize))) then
+c        go to 176
+c        endif
+CHERE IS THE CALCULATION WHICH MIRROR IMAGE IS THE CLOSEST ONE
+      dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      xj_safe=xj
+      yj_safe=yj
+      zj_safe=zj
+      subchap=0
+      do xshift=-1,1
+      do yshift=-1,1
+      do zshift=-1,1
+          xj=xj_safe+xshift*boxxsize
+          yj=yj_safe+yshift*boxysize
+          zj=zj_safe+zshift*boxzsize
+          dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+          if(dist_temp.lt.dist_init) then
+            dist_init=dist_temp
+            xj_temp=xj
+            yj_temp=yj
+            zj_temp=zj
+            subchap=1
+          endif
+       enddo
+       enddo
+       enddo
+       if (subchap.eq.1) then
+          xj=xj_temp-xi
+          yj=yj_temp-yi
+          zj=zj_temp-zi
+       else
+          xj=xj_safe-xi
+          yj=yj_safe-yi
+          zj=zj_safe-zi
+       endif
+c          print *,xj,yj,zj,'polozenie j'
           rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+c          print *,rrij
           sss=sscale(1.0d0/(dsqrt(rrij)))
+c          print *,r_cut,1.0d0/dsqrt(rrij),sss,'tu patrz'
+c          if (sss.eq.0) print *,'czasem jest OK'
+          if (sss.le.0.0d0) cycle
           sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
-          if (sss.gt.0.0d0) then
           fac=rrij**expon2
           e1=fac*fac*aad(itypj,iteli)
           e2=fac*bad(itypj,iteli)
@@ -4352,14 +4554,14 @@ cgrad          enddo
             gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
             gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
           enddo
-        endif !endif for sscale cutoff
+c        endif !endif for sscale cutoff
         enddo ! j
 
         enddo ! iint
       enddo ! i
-      enddo !zshift
-      enddo !yshift
-      enddo !xshift
+c      enddo !zshift
+c      enddo !yshift
+c      enddo !xshift
       do i=1,nct
         do j=1,3
           gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
@@ -4585,7 +4787,7 @@ C YES   vbldpDUM is the equlibrium length of spring for Dummy atom
 C NO    vbldp0 is the equlibrium lenght of spring for peptide group
         diff = vbld(i)-vbldp0
          endif 
-        if (energy_dec) write (iout,'(a7,i5,4f7.3)') 
+        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
@@ -4604,7 +4806,7 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-            if (energy_dec) write (iout,*) 
+            if (energy_dec)  write (iout,*) 
      &      "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
      &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff