respa cleaning (my bug) and shielding MPI and previous bug cleaning

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

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index 2c670f2..131c57f 100644 (file)
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -308,7 +308,7 @@ cd      write(iout,*) 'calling int_to_cart'
 #ifdef DEBUG
       write (iout,*) "gcart, gxcart, gloc before int_to_cart"
 #endif
-      do i=1,nct
+      do i=0,nct
         do j=1,3
           gcart(j,i)=gradc(j,i,icg)
           gxcart(j,i)=gradx(j,i,icg)
@@ -346,10 +346,12 @@ C-------------------------------------------------------------------------
       include 'COMMON.VAR'
       include 'COMMON.MD'
       include 'COMMON.SCCOR'
+      include 'COMMON.SHIELD'
+      maxshieldlist=0
 C
 C Initialize Cartesian-coordinate gradient
 C
-      do i=1,nres
+      do i=-1,nres
        do j=1,3
          gvdwx(j,i)=0.0D0
           gradx_scp(j,i)=0.0D0
@@ -357,6 +359,24 @@ C
           gvdwc_scp(j,i)=0.0D0
           gvdwc_scpp(j,i)=0.0d0
          gelc (j,i)=0.0D0
+C below is zero grad for shielding in order: ees (p-p)
+C ecorr4, eturn3, eturn4, eel_loc, c denotes calfa,x is side-chain
+          gshieldx(j,i)=0.0d0
+          gshieldc(j,i)=0.0d0
+          gshieldc_loc(j,i)=0.0d0
+          gshieldx_ec(j,i)=0.0d0
+          gshieldc_ec(j,i)=0.0d0
+          gshieldc_loc_ec(j,i)=0.0d0
+          gshieldx_t3(j,i)=0.0d0
+          gshieldc_t3(j,i)=0.0d0
+          gshieldc_loc_t3(j,i)=0.0d0
+          gshieldx_t4(j,i)=0.0d0
+          gshieldc_t4(j,i)=0.0d0
+          gshieldc_loc_t4(j,i)=0.0d0
+          gshieldx_ll(j,i)=0.0d0
+          gshieldc_ll(j,i)=0.0d0
+          gshieldc_loc_ll(j,i)=0.0d0
+C end of zero grad for shielding
          gelc_long(j,i)=0.0D0
           gradb(j,i)=0.0d0
           gradbx(j,i)=0.0d0
@@ -381,11 +401,38 @@ C
           gradx(j,i,icg)=0.0d0
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
+          gliptranc(j,i)=0.0d0
+          gliptranx(j,i)=0.0d0
+          gradafm(j,i)=0.0d0
+          grad_shield(j,i)=0.0d0
+          gg_tube(j,i)=0.0d0
+          gg_tube_sc(j,i)=0.0d0
+C grad_shield_side is Cbeta sidechain gradient
+C          do kk=1,maxcontsshi
+C           grad_shield_side(j,kk,i)=0.0d0
+C           grad_shield_loc(j,kk,i)=0.0d0
+
+C grad_shield_side_ca is Calfa sidechain gradient
+
+
+C           grad_shield_side_ca(j,kk,i)=0.0d0
+C          enddo
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo
         enddo
       enddo
+      do i=1,nres
+       do j=1,maxcontsshi
+       shield_list(j,i)=0
+        do k=1,3
+C           print *,i,j,k
+           grad_shield_side(k,j,i)=0.0d0
+           grad_shield_loc(k,j,i)=0.0d0
+         enddo
+       enddo
+       ishield_list(i)=0
+      enddo
 C
 C Initialize the gradient of local energy terms.
 C