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=131e817ca5613d0f114b0f6087ec45cf2cff6b50;hb=eb99e7324e8d488f1fc782e2fbd3f1fb41e53f99;hp=cf9ddcb3f4311df199df6107aa3a4002a614b41d;hpb=6e5f3f4866eb982f17fb6d5c2bb30bd7bf0585be;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 cf9ddcb..131e817 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -4087,6 +4087,10 @@ C
       include 'COMMON.CONTROL'
       dimension ggg(3)
       ehpb=0.0D0
+      do i=1,3
+       ggg(i)=0.0d0
+      enddo
+C      write (iout,*) ,"link_end",link_end,constr_dist
 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
       if (link_end.eq.0) return
@@ -4122,10 +4126,12 @@ cd   &   ' waga=',waga,' fac=',fac
 c Restraints from contact prediction
           dd=dist(ii,jj)
           if (constr_dist.eq.11) then
-            ehpb=ehpb+fordepth(i)**4
+            ehpb=ehpb+fordepth(i)**4.0d0
      &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
-            fac=fordepth(i)**4
+            fac=fordepth(i)**4.0d0
      &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+          if (energy_dec) write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+     &    ehpb,fordepth(i),dd
            else
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
@@ -4162,8 +4168,12 @@ C Calculate the distance between the two points and its difference from the
 C target distance.
           dd=dist(ii,jj)
           if (constr_dist.eq.11) then
-            ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
-            fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
+            ehpb=ehpb+fordepth(i)**4.0d0
+     &           *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            fac=fordepth(i)**4.0d0
+     &           *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+          if (energy_dec) write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+     &    ehpb,fordepth(i),dd
            else   
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))