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random generation for nucleic acids
[unres4.git]
/
source
/
unres
/
minim.F90
diff --git
a/source/unres/minim.F90
b/source/unres/minim.F90
index
a096a62
..
73b6fd2
100644
(file)
--- a/
source/unres/minim.F90
+++ b/
source/unres/minim.F90
@@
-4366,7
+4366,7
@@
! Don't do glycine or ends
i=itype(res_pick,1)
! Don't do glycine or ends
i=itype(res_pick,1)
- if (i.eq.10 .or. i.eq.ntyp1) return
+ if (i.eq.10 .or. i.eq.ntyp1 .or. molnum(res_pick).eq.5) return
! Freeze everything (later will relax only selected side-chains)
mask_r=.true.
! Freeze everything (later will relax only selected side-chains)
mask_r=.true.
@@
-4383,7
+4383,8
@@
nres_moved=0
do i=2,nres-1
! Don't do glycine (itype(j,1)==10)
nres_moved=0
do i=2,nres-1
! Don't do glycine (itype(j,1)==10)
- if (itype(i,1).ne.10) then
+ if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1) &
+ .and.(molnum(i).ne.5)) then
sc_dist=dist(nres+i,nres+res_pick)
else
sc_dist=sc_dist_cutoff
sc_dist=dist(nres+i,nres+res_pick)
else
sc_dist=sc_dist_cutoff
@@
-4411,8
+4412,8
@@
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
! Move the selected residue (don't worry if it fails)
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
! Move the selected residue (don't worry if it fails)
- call gen_side(iabs(itype(res_pick,1)),theta(res_pick+1),&
- alph(res_pick),omeg(res_pick),fail)
+ call gen_side(iabs(itype(res_pick,molnum(res_pick))),theta(res_pick+1),&
+ alph(res_pick),omeg(res_pick),fail,molnum(res_pick))
! Minimize the side-chains starting from the new arrangement
call geom_to_var(nvar,var)
! Minimize the side-chains starting from the new arrangement
call geom_to_var(nvar,var)