added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / src / gmxlib / calcgrid.c

diff --git a/src/gmxlib/calcgrid.c b/src/gmxlib/calcgrid.c
index 7d77c4a352b8063d1377d2320fe8df3decdc4a61..ede8b4dba94403be5b3901db4210df5381069b41 100644 (file)
--- a/src/gmxlib/calcgrid.c
+++ b/src/gmxlib/calcgrid.c
@@ -69,7 +69,7 @@ real calc_grid(FILE *fp,matrix box,real gr_sp,
     rvec spacing;
     real max_spacing;
 
-    if (gr_sp <= 0)
+    if ((*nx <= 0 || *ny <= 0 || *nz <= 0) && gr_sp <= 0)
     {
         gmx_fatal(FARGS,"invalid fourier grid spacing: %g",gr_sp);
     }