checkgrad after minim with return code <> 4

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index 6d9de55..5731d5a 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -287,6 +287,7 @@ crc overlap test
 #endif
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
+      if (iretcode.ne.4) call check_ecartint
       return
       end
 c---------------------------------------------------------------------------