C Compute the virtual-bond-torsional-angle dependent quantities needed
C to calculate the el-loc multibody terms of various order.
C
- write(iout,*) 'nphi=',nphi,nres
+c write(iout,*) 'nphi=',nphi,nres
#ifdef PARMAT
do i=ivec_start+2,ivec_end+2
#else
else
iti1=ntortyp+1
endif
- write(iout,*),i
+c write(iout,*),i
b1(1,i-2)=bnew1(1,1,iti)*sin(theta(i-1)/2.0)
& +bnew1(2,1,iti)*sin(theta(i-1))
& +bnew1(3,1,iti)*cos(theta(i-1)/2.0)
b1tilde(2,i-2)=-b1(2,i-2)
b2tilde(1,i-2)=b2(1,i-2)
b2tilde(2,i-2)=-b2(2,i-2)
- write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
- write (iout,*) 'theta=', theta(i-1)
+c write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
+c write (iout,*) 'theta=', theta(i-1)
enddo
#ifdef PARMAT
do i=ivec_start+2,ivec_end+2
kkk=kkk+1
muij(kkk)=mu(k,i)*mu(l,j)
#ifdef NEWCORR
- gmuij1(kkk)=gtb1(k,i)*mu(l,j)
- write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i
- gmuij2(kkk)=gUb2(k,i-1)*mu(l,j)
- gmuji1(kkk)=mu(k,i)*gtb1(l,j)
- write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j
- gmuji2(kkk)=mu(k,i)*gUb2(l,j-1)
+ gmuij1(kkk)=gtb1(k,i+1)*mu(l,j)
+c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i
+ gmuij2(kkk)=gUb2(k,i)*mu(l,j)
+ gmuji1(kkk)=mu(k,i)*gtb1(l,j+1)
+c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j
+ gmuji2(kkk)=mu(k,i)*gUb2(l,j)
#endif
enddo
enddo
endif
ENDIF ! WCORR
IF (wel_loc.gt.0.0d0) THEN
+c if ((i.eq.8).and.(j.eq.14)) then
C Contribution to the local-electrostatic energy coming from the i-j pair
eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
& +a33*muij(4)
& +a23*gmuij1(2)
& +a32*gmuij1(3)
& +a33*gmuij1(4)
- write(iout,*) "derivative over thatai"
- write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
- & a33*gmuij1(4)
+c write(iout,*) "derivative over thatai"
+c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
+c & a33*gmuij1(4)
gloc(nphi+i,icg)=gloc(nphi+i,icg)+
& geel_loc_ij*wel_loc
- write(iout,*) "derivative over thatai-1"
- write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
- & a33*gmuij2(4)
+c write(iout,*) "derivative over thatai-1"
+c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
+c & a33*gmuij2(4)
geel_loc_ij=a22*gmuij2(1)+a23*gmuij2(2)+a32*gmuij2(3)
& +a33*gmuij2(4)
gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
& geel_loc_ij*wel_loc
geel_loc_ji=a22*gmuji1(1)+a23*gmuji1(2)+a32*gmuji1(3)
& +a33*gmuji1(4)
- write(iout,*) "derivative over thataj"
- write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
- & a33*gmuji1(4)
+c write(iout,*) "derivative over thataj"
+c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
+c & a33*gmuji1(4)
gloc(nphi+j,icg)=gloc(nphi+j,icg)+
& geel_loc_ji*wel_loc
geel_loc_ji=a22*gmuji2(1)+a23*gmuji2(2)+a32*gmuji2(3)
& +a33*gmuji2(4)
- write(iout,*) "derivative over thataj-1"
- write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
- & a33*gmuji2(4)
+c write(iout,*) "derivative over thataj-1"
+c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
+c & a33*gmuji2(4)
gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
& geel_loc_ji*wel_loc
#endif
gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
& aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
enddo
+c endif
ENDIF
C Change 12/26/95 to calculate four-body contributions to H-bonding energy
c if (j.gt.i+1 .and. num_conti.le.maxconts) then