Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / minimize.c

diff --git a/src/gromacs/mdlib/minimize.c b/src/gromacs/mdlib/minimize.c
index 196c439947268084a5befe6d5e45dc7b99f6856f..ae828bb855d4dcac9557c32a00678cfef9c24331 100644 (file)
--- a/src/gromacs/mdlib/minimize.c
+++ b/src/gromacs/mdlib/minimize.c
@@ -1448,6 +1448,11 @@ double do_lbfgs(FILE *fplog,t_commrec *cr,
 
   if (PAR(cr))
     gmx_fatal(FARGS,"Cannot do parallel L-BFGS Minimization - yet.\n");
+  
+  if (NULL != constr)
+  {
+      gmx_fatal(FARGS,"The combination of constraints and L-BFGS minimization is not implemented. Either do not use constraints, or use another minimizer (e.g. steepest descent).");
+  }
 
   n = 3*state->natoms;
   nmaxcorr = inputrec->nbfgscorr;