c Don't do glycine or ends
i=itype(res_pick)
- if (i.eq.10 .or. i.eq.21) return
+ if (i.eq.10 .or. i.eq.ntyp1) return
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
c Move the selected residue (don't worry if it fails)
- call gen_side(itype(res_pick),theta(res_pick+1),
+ call gen_side(iabs(itype(res_pick)),theta(res_pick+1),
+ alph(res_pick),omeg(res_pick),fail)
c Minimize the side-chains starting from the new arrangement
do i=iatsc_s,iatsc_e
- itypi=itype(i)
- itypi1=itype(i+1)
+ itypi=iabs(itype(i))
+ itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
do j=istart(i,iint),iend(i,iint)
IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
ind=ind+1
- itypj=itype(j)
+ itypj=iabs(itype(j))
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)