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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
1d8f3d1
..
131c57f
100644
(file)
--- a/
source/unres/src_MD-M/gradient_p.F
+++ b/
source/unres/src_MD-M/gradient_p.F
@@
-408,20
+408,31
@@
C end of zero grad for shielding
gg_tube(j,i)=0.0d0
gg_tube_sc(j,i)=0.0d0
C grad_shield_side is Cbeta sidechain gradient
gg_tube(j,i)=0.0d0
gg_tube_sc(j,i)=0.0d0
C grad_shield_side is Cbeta sidechain gradient
- do kk=1,maxshieldlist
- grad_shield_side(j,kk,i)=0.0d0
- grad_shield_loc(j,kk,i)=0.0d0
+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 grad_shield_side_ca is Calfa sidechain gradient
C grad_shield_side_ca(j,kk,i)=0.0d0
- enddo
+C enddo
do intertyp=1,3
gloc_sc(intertyp,i,icg)=0.0d0
enddo
enddo
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
C
C Initialize the gradient of local energy terms.
C