Lipids for NEWCORR good gradient

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index ff93fc8..da1b2f6 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -4404,7 +4404,9 @@
           +a32*gmuij1(3)&
           +a33*gmuij1(4))&
          *fac_shield(i)*fac_shield(j)&
-                    *sss_ele_cut
+                    *sss_ele_cut     &
+         *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
 
 !c         write(iout,*) "derivative over thatai"
 !c         write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
@@ -4422,7 +4424,8 @@
          gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+&
            geel_loc_ij*wel_loc&
          *fac_shield(i)*fac_shield(j)&
-                    *sss_ele_cut
+                    *sss_ele_cut &
+         *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
 
 !c  Derivative over j residue
@@ -4437,7 +4440,8 @@
         gloc(nphi+j,icg)=gloc(nphi+j,icg)+&
            geel_loc_ji*wel_loc&
          *fac_shield(i)*fac_shield(j)&
-                    *sss_ele_cut
+                    *sss_ele_cut &
+         *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
 
          geel_loc_ji=&
@@ -4451,7 +4455,9 @@
          gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+&
            geel_loc_ji*wel_loc&
          *fac_shield(i)*fac_shield(j)&
-                    *sss_ele_cut
+                    *sss_ele_cut &
+         *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
 #endif
 
 !          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
@@ -4650,10 +4656,12 @@
                 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij) &
                      *sss_ele_cut &
                      *fac_shield(i)*fac_shield(j)
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
                 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij) &
                      *sss_ele_cut &
                      *fac_shield(i)*fac_shield(j)
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
 ! Diagnostics. Comment out or remove after debugging!
 !               ees0p(num_conti,i)=0.5D0*fac3*ees0pij
@@ -4732,28 +4740,36 @@
                   gacontp_hb1(k,num_conti,i)= & !ghalfp+
                     (ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
                    + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) &
-                     *sss_ele_cut*fac_shield(i)*fac_shield(j)
+                     *sss_ele_cut*fac_shield(i)*fac_shield(j) ! &
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
 
                   gacontp_hb2(k,num_conti,i)= & !ghalfp+
                     (ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
                    + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)&
-                     *sss_ele_cut*fac_shield(i)*fac_shield(j)
+                     *sss_ele_cut*fac_shield(i)*fac_shield(j)!   &
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
 
                   gacontp_hb3(k,num_conti,i)=gggp(k) &
                      *sss_ele_cut*fac_shield(i)*fac_shield(j)
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
                   gacontm_hb1(k,num_conti,i)= & !ghalfm+
                     (ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
                    + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) &
                      *sss_ele_cut*fac_shield(i)*fac_shield(j)
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
                   gacontm_hb2(k,num_conti,i)= & !ghalfm+
                     (ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
                    + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) &
                      *sss_ele_cut*fac_shield(i)*fac_shield(j)
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
                   gacontm_hb3(k,num_conti,i)=gggm(k) &
                      *sss_ele_cut*fac_shield(i)*fac_shield(j)
+!                     *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
                 enddo
 ! Diagnostics. Comment out or remove after debugging!
@@ -4900,10 +4916,15 @@
 !C Derivatives in theta
         gloc(nphi+i,icg)=gloc(nphi+i,icg) &
        +0.5d0*(gpizda1(1,1)+gpizda1(2,2))*wturn3&
-        *fac_shield(i)*fac_shield(j)
+        *fac_shield(i)*fac_shield(j) &
+        *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
         gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)&
        +0.5d0*(gpizda2(1,1)+gpizda2(2,2))*wturn3&
-        *fac_shield(i)*fac_shield(j)
+        *fac_shield(i)*fac_shield(j) &
+        *((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
+
+
 !C#endif