include 'COMMON.MD'
include 'COMMON.SCCOR'
include 'COMMON.SHIELD'
+ maxshieldlist=0
C
C Initialize Cartesian-coordinate gradient
C
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
- 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
- enddo
+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