#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.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD'
+ include 'COMMON.SCCOR'
+ include 'COMMON.SHIELD'
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
+ gshieldx(j,i)=0.0d0
+ gshieldc(j,i)=0.0d0
+ gshieldc_loc(j,i)=0.0d0
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
+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 grad_shield_side_ca is Calfa sidechain gradient
+
+
+C grad_shield_side_ca(j,kk,i)=0.0d0
+ enddo
+ do intertyp=1,3
+ gloc_sc(intertyp,i,icg)=0.0d0
+ enddo
enddo
enddo
C