2D replica exchange with homology constraints

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

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 5707b4b..7cf67db 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5989,7 +5989,8 @@ C AL 5/2/14 - Introduce list of restraints
          dij=dist(i,j)
          do k=1,constr_homology
            distance(k)=odl(k,ii)-dij
-           distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
+           distancek(k)=
+     &        0.5d0*waga_dist(iset)*distance(k)**2*sigma_odl(k,ii)
          enddo
          
          min_odl=minval(distancek)
@@ -6002,7 +6003,7 @@ C AL 5/2/14 - Introduce list of restraints
          odleg2=0.0d0
          do k=1,constr_homology
 c Nie wiem po co to liczycie jeszcze raz!
-c            odleg3=-waga_dist*((distance(i,j,k)**2)/ 
+c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
 c     &              (2*(sigma_odl(i,j,k))**2))
             godl(k)=dexp(-distancek(k)+min_odl)
             odleg2=odleg2+godl(k)
@@ -6023,8 +6024,8 @@ c Gradient
          sum_sgodl=0.0
          do k=1,constr_homology
 c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
-c     &           *waga_dist)+min_odl
-           sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
+c     &           *waga_dist(iset))+min_odl
+           sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist(iset)
            sum_sgodl=sum_sgodl+sgodl
 
 c            sgodl2=sgodl2+sgodl
@@ -6076,7 +6077,7 @@ c     &                                   -(6.28318-dih_diff(i,k))
 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
 c     &                                   6.28318+dih_diff(i,k)
 
-          kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
+          kat3=-0.5d0*waga_angle(iset)*dih_diff(k)**2*sigma_dih(k,i)
           gdih(k)=dexp(kat3)
           kat2=kat2+gdih(k)
 c          write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
@@ -6099,7 +6100,7 @@ c ----------------------------------------------------------------------
         sum_gdih=kat2
         sum_sgdih=0.0
         do k=1,constr_homology
-          sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
+          sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle(iset)
           sum_sgdih=sum_sgdih+sgdih
         enddo
         grad_dih3=sum_sgdih/sum_gdih