do i=1,nres
itype(i)=rescode(i,sequence(i),iscode)
enddo
- if (itype(2).eq.10) then
+ if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
write (iout,*)
& "Glycine is the first full residue, initial dummy deleted"
do i=1,nres
enddo
nres=nres-1
endif
- if (itype(nres).eq.10) then
+ if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
write (iout,*)
& "Glycine is the last full residue, terminal dummy deleted"
nres=nres-1
c & "rescore(",k,i-2,") =",rescore(k,i-2),
c & "rescore(",k,i-3,") =",rescore(k,i-3)
- sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2)+rescore(k,i-3) ! right expression ?
+ sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2)+rescore(k,i-3))/4.0 ! right expression ?
c
c write (iout,*) "Raw sigmas for dihedral angle restraints"
c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
c & "rescore(",k,i-1,") =",rescore(k,i-1),
c & "rescore(",k,i-2,") =",rescore(k,i-2)
c read (ientin,*) sigma_theta(k,i) ! 1st variant
- sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2) ! right expression ?
+ sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2))/3.0 ! right expression ?
sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*