endif
enddo
- estr=0.5d0*AKP*estr
+ estr=0.5d0*AKP*estr+estr1
c
c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
c
etors=0.0D0
do i=iphi_start,iphi_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21) cycle
+ & .or. itype(i).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
etors_d=0.0D0
do i=iphi_start,iphi_end-1
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+ & .or. itype(i).eq.21 .or. itype(i+1).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))
enddo
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
c & nterm_sccor(isccori,isccori1),isccori,isccori1
- gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
& restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
& (v1sccor(j,1,itori,itori1),j=1,6)
& ,(v2sccor(j,1,itori,itori1),j=1,6)
- gsccor_loc(i-3)=gloci
+c gsccor_loc(i-3)=gloci
enddo !intertyp
enddo
return