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fix checkgrad usampl conflict with homology
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 22 Feb 2017 09:38:36 +0000 (10:38 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 22 Feb 2017 09:38:36 +0000 (10:38 +0100)
source/unres/src_MD-M/unres.F patch | blob | history

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 03576c4..0e924f7 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -730,10 +730,12 @@ c      enddo
 c      do j=1,3
 c        dc(j,0)=ran_number(-0.2d0,0.2d0)
 c      enddo
+      if (constr_homology.eq.0) then
       usampl=.true.
       totT=1.d0
       eq_time=0.0d0
       call read_fragments
+      endif
       call chainbuild_cart
       call cartprint
       call intout
UNRESPACK 3.x