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=2647bceddc0c6a64da6fc3b239b4e258126eafde;hb=dee4d9f5939ebbab46c521dbe5077e69dd4f0bc0;hp=e3a17dd1d69b8645e431f6d8003e0c3c5bda09f5;hpb=46f3f544d5a60812e2e11e03b619903f2ed052eb;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 e3a17dd..2647bce 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -3692,13 +3692,13 @@ 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)
+          xmedi=dmod(xmedi,boxxsize)
           if (xmedi.lt.0) xmedi=xmedi+boxxsize
-          ymedi=mod(ymedi,boxysize)
+          ymedi=dmod(ymedi,boxysize)
           if (ymedi.lt.0) ymedi=ymedi+boxysize
-          zmedi=mod(zmedi,boxzsize)
+          zmedi=dmod(zmedi,boxzsize)
           if (zmedi.lt.0) zmedi=zmedi+boxzsize
-          zmedi2=mod(zmedi,boxzsize)
+          zmedi2=dmod(zmedi,boxzsize)
           if (zmedi2.lt.0) zmedi2=zmedi2+boxzsize
        if ((zmedi2.gt.bordlipbot)
      &.and.(zmedi2.lt.bordliptop)) then
@@ -3757,11 +3757,11 @@ c     &  .or. itype(i-1).eq.ntyp1
         xmedi=c(1,i)+0.5d0*dxi
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*dzi
-          xmedi=mod(xmedi,boxxsize)
+          xmedi=dmod(xmedi,boxxsize)
           if (xmedi.lt.0) xmedi=xmedi+boxxsize
-          ymedi=mod(ymedi,boxysize)
+          ymedi=dmod(ymedi,boxysize)
           if (ymedi.lt.0) ymedi=ymedi+boxysize
-          zmedi=mod(zmedi,boxzsize)
+          zmedi=dmod(zmedi,boxzsize)
           if (zmedi.lt.0) zmedi=zmedi+boxzsize
        if ((zmedi.gt.bordlipbot)
      &.and.(zmedi.lt.bordliptop)) then
@@ -3965,6 +3965,7 @@ C lipbufthick is thickenes of lipid buffore
        enddo
        enddo
        if (isubchap.eq.1) then
+C          print *,i,j
           xj=xj_temp-xmedi
           yj=yj_temp-ymedi
           zj=zj_temp-zmedi
@@ -4173,10 +4174,14 @@ C           print *,"bafter", gelc_long(1,i), gelc_long(1,j)
 C Lipidic part for lipscale
             gelc_long(3,j)=gelc_long(3,j)+
      &     ssgradlipj*eesij/2.0d0*lipscale**2
-
+C           if ((ssgradlipj*eesij/2.0d0*lipscale**2).ne.0.0 )
+C     &     write(iout,*) "WTF",j
             gelc_long(3,i)=gelc_long(3,i)+
      &     ssgradlipi*eesij/2.0d0*lipscale**2
 
+C            if ((ssgradlipi*eesij/2.0d0*lipscale**2).ne.0.0 )
+C     &     write(iout,*) "WTF",i
+
 *
 * Loop over residues i+1 thru j-1.
 *
@@ -12393,7 +12398,7 @@ C THIS FRAGMENT MAKES TUBE FINITE
 C       print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
 c for each residue check if it is in lipid or lipid water border area
 C       respos=mod(c(3,i+nres),boxzsize)
-       print *,positi,bordtubebot,buftubebot,bordtubetop
+C       print *,positi,bordtubebot,buftubebot,bordtubetop
        if ((positi.gt.bordtubebot)
      & .and.(positi.lt.bordtubetop)) then
 C the energy transfer exist
@@ -12403,7 +12408,7 @@ C the energy transfer exist
 C lipbufthick is thickenes of lipid buffore
          sstube=sscalelip(fracinbuf)
          ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
-         print *,ssgradtube, sstube,tubetranene(itype(i))
+C         print *,ssgradtube, sstube,tubetranene(itype(i))
          enetube(i)=enetube(i)+sstube*tubetranenepep
 C         gg_tube_SC(3,i)=gg_tube_SC(3,i)
 C     &+ssgradtube*tubetranene(itype(i))
@@ -12481,7 +12486,8 @@ C THIS FRAGMENT MAKES TUBE FINITE
 C       print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
 c for each residue check if it is in lipid or lipid water border area
 C       respos=mod(c(3,i+nres),boxzsize)
-       print *,positi,bordtubebot,buftubebot,bordtubetop
+C       print *,positi,bordtubebot,buftubebot,bordtubetop
+
        if ((positi.gt.bordtubebot)
      & .and.(positi.lt.bordtubetop)) then
 C the energy transfer exist
@@ -12491,7 +12497,7 @@ C the energy transfer exist
 C lipbufthick is thickenes of lipid buffore
          sstube=sscalelip(fracinbuf)
          ssgradtube=-sscagradlip(fracinbuf)/tubebufthick
-         print *,ssgradtube, sstube,tubetranene(itype(i))
+C         print *,ssgradtube, sstube,tubetranene(itype(i))
          enetube(i+nres)=enetube(i+nres)+sstube*tubetranene(itype(i))
 C         gg_tube_SC(3,i)=gg_tube_SC(3,i)
 C     &+ssgradtube*tubetranene(itype(i))