X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Flocal_move.f;h=7a7e125ae13acf10b51e20f0ec995ebcb799196c;hb=07eee9774e7767e29ff5209a4556ad3b1dc6a8f8;hp=d02a9d1f73ba2b3800de0219d428ffab19c56f51;hpb=c092a8655963478b90eb630150c75ff5775f45f0;p=unres.git diff --git a/source/unres/src_MD/local_move.f b/source/unres/src_MD/local_move.f index d02a9d1..7a7e125 100644 --- a/source/unres/src_MD/local_move.f +++ b/source/unres/src_MD/local_move.f @@ -129,7 +129,7 @@ c$$$ endif c$$$ endif c The actual move, on residue i - iretcode=move_res(min,max,i,c) ! Discard iretcode + iretcode=move_res(min,max,i) ! Discard iretcode i=i+1 if (i.le.j) then @@ -150,7 +150,7 @@ c$$$ endif c$$$ endif c The actual move, on residue j - iretcode=move_res(min,max,j,c) ! Discard iretcode + iretcode=move_res(min,max,j) ! Discard iretcode j=j-1 endif enddo @@ -960,7 +960,9 @@ c print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg R(j,i)=vbl*R(j,i) enddo enddo - i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) +c i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad) + imov=nnt + i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov) print *,'RETURNED ',i print *,(R(i,3)/vbl,i=0,2)