Merge branch 'master' of mmka:unres into multichain

[unres.git] / source / unres / src_MD-M / sc_move.F

diff --git a/source/unres/src_MD-M/sc_move.F b/source/unres/src_MD-M/sc_move.F
index b6837fd..274767b 100644 (file)
--- a/source/unres/src_MD-M/sc_move.F
+++ b/source/unres/src_MD-M/sc_move.F
@@ -213,7 +213,7 @@ c     Define what is meant by "neighbouring side-chain"
 
 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.
@@ -255,7 +255,7 @@ cd      print *,'new       ',(energy(k),k=0,n_ene)
       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
@@ -719,8 +719,8 @@ c     if (icall.eq.0) lprn=.true.
       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)
@@ -735,7 +735,7 @@ C
           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)