introduction of different ftors for each site

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 662a796..766d2d5 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5663,12 +5663,12 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)**difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@ -5767,12 +5767,12 @@ c      do i=1,ndih_constr
         difi=pinorm(phii-phi0(i))
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else
           difi=0.0
         endif
@@ -5780,7 +5780,7 @@ c      do i=1,ndih_constr
         write (iout,'(a6,2i5,4f8.3,2e14.5)') "edihc",
      &    i,itori,rad2deg*phii,
      &    rad2deg*phi0(i),  rad2deg*drange(i),
-     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+     &    rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
         endif
       enddo
 cd       write (iout,*) 'edihcnstr',edihcnstr