#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)
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
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
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