changes for ees working (no split mode)

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index 197ca8c..d9e28e6 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -2948,9 +2948,10 @@
 !
 ! Radial derivatives. First process both termini of the fragment (i,j)
 !
-          ggg(1)=facel*xj
-          ggg(2)=facel*yj
-          ggg(3)=facel*zj
+          ggg(1)=facel*xj+sss_ele_grad*rmij*eesij*xj
+          ggg(2)=facel*yj+sss_ele_grad*rmij*eesij*yj
+          ggg(3)=facel*zj+sss_ele_grad*rmij*eesij*zj
+
 !          do k=1,3
 !            ghalf=0.5D0*ggg(k)
 !            gelc(k,i)=gelc(k,i)+ghalf
@@ -3046,7 +3047,7 @@
 !d        print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
 !d   &          (dcosg(k),k=1,3)
           do k=1,3
-            ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k) 
+            ggg(k)=(ecosb*dcosb(k)+ecosg*dcosg(k))*sss_ele_cut
           enddo
 !          do k=1,3
 !            ghalf=0.5D0*ggg(k)
@@ -3065,10 +3066,12 @@
           do k=1,3
             gelc(k,i)=gelc(k,i) &
                      +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
-                     + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+                     + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)&
+                     *sss_ele_cut
             gelc(k,j)=gelc(k,j) &
                      +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
-                     + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+                     + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)&
+                     *sss_ele_cut
             gelc_long(k,j)=gelc_long(k,j)+ggg(k)
             gelc_long(k,i)=gelc_long(k,i)-ggg(k)
           enddo