enddo
endif
enddo
+C INTERTYP=1 SC...Ca...Ca...Ca
+c calculating dE/ddc1
+ intertyp=1
+ if (nres.lt.2) return
+ if ((nres.lt.3).and.(itype(1).eq.1)) return
+ if (itype(1).ne.10) then
+ do j=1,3
+ gxcart(j,1)=gxcart(j,1)+gloc_sc(intertyp,1,icg)*
+ & dtauangle(j,1,1,4)
+c As potetnial DO NOT
+c & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
+ enddo
+ endif
+c Calculating the remainder of dE/ddc2
+ do j=1,3
+ gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
+ & gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
+ if(itype(2).ne.10) then
+ gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
+ & gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
+ endif
+ if(itype(3).ne.10) then
+ gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
+ & gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
+ endif
+ if(nres.gt.4) then
+ gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
+ endif
+ enddo
+c If there are only five residues
+ if(nres.eq.5) then
+ do j=1,3
+ gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
+ & dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
+ & dtheta(j,1,5)
+ if(itype(3).ne.10) then
+ gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
+ & dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
+ endif
+ if(itype(4).ne.10) then
+ gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
+ & dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
+ endif
+ enddo
+ endif
+c If there are more than five residues
+ if(nres.gt.5) then
+ do i=3,nres-3
+ do j=1,3
+ gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
+ & +gloc(i-1,icg)*dphi(j,2,i+2)+
+ & gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
+ & gloc(nres+i-3,icg)*dtheta(j,1,i+2)
+ if(itype(i).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
+ & gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
+ endif
+ if(itype(i+1).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
+ & +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
+ endif
+ enddo
+ enddo
+ endif
+c Setting dE/ddnres-2
+ if(nres.gt.5) then
+ do j=1,3
+ gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
+ & dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
+ & +gloc(2*nres-6,icg)*
+ & dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
+ if(itype(nres-2).ne.10) then
+ gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
+ & dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
+ & domega(j,2,nres-2)
+ endif
+ if(itype(nres-1).ne.10) then
+ gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
+ & dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
+ & domega(j,1,nres-1)
+ endif
+ enddo
+ endif
+c Settind dE/ddnres-1
+ do j=1,3
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
+ & gloc(2*nres-5,icg)*dtheta(j,2,nres)
+ if(itype(nres-1).ne.10) then
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
+ & dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
+ & domega(j,2,nres-1)
+ endif
+ enddo
+c The side-chain vector derivatives
+ do i=2,nres-1
+ if(itype(i).ne.10) then
+ do j=1,3
+ gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
+ & +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
+ enddo
+ endif
+ enddo
return
end
projects / unres.git / blobdiff