X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsc_move.F;h=10a6f8b72d99fe9c64ac0fbfaa4c97208eece470;hb=e51900fbfd051455bc2983ff8d287899ec47822f;hp=74e9bf2d00a941d45451cd8ba21f24b9f4dbb78b;hpb=cc6bfed2a73175fb7329acdd60f3d89d9f25afbb;p=unres.git

diff --git a/source/unres/src_MD/sc_move.F b/source/unres/src_MD/sc_move.F
index 74e9bf2..10a6f8b 100644
--- a/source/unres/src_MD/sc_move.F
+++ b/source/unres/src_MD/sc_move.F
@@ -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(iabs(itype(res_pick)),theta(res_pick+1),
+        call gen_side(itype(res_pick),theta(res_pick+1),
      +       alph(res_pick),omeg(res_pick),fail)
 
 c     Minimize the side-chains starting from the new arrangement
@@ -539,11 +539,11 @@ c     Intercept NaNs in the coordinates, before calling etotal
       call zerograd
       call chainbuild
 cd    write (iout,*) 'ETOTAL called from FUNC'
-      call egb1(evdw)
-      call esc(escloc)
-      f=wsc*evdw+wscloc*escloc
-cd      call etotal(energia(0))
-cd      f=wsc*energia(1)+wscloc*energia(12)
+c1      call egb1(evdw)
+c1      call esc(escloc)
+c1      f=wsc*evdw+wscloc*escloc
+      call etotal(energia(0))
+      f=wsc*energia(1)+wscloc*energia(12)
 cd      print *,f,evdw,escloc,energia(0)
 C
 C Sum up the components of the Cartesian gradient.
@@ -719,8 +719,8 @@ c     if (icall.eq.0) lprn=.true.
       do i=iatsc_s,iatsc_e
 
 
-        itypi=iabs(itype(i))
-        itypi1=iabs(itype(i+1))
+        itypi=itype(i)
+        itypi1=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=iabs(itype(j))
+            itypj=itype(j)
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)