Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / calc_verletbuf.c

diff --git a/src/gromacs/gmxpreprocess/calc_verletbuf.c b/src/gromacs/gmxpreprocess/calc_verletbuf.c
index 7855d372549138ed592d0a63e186f3d1fb2e12d7..fb84ca0e81185f2fc37c61f3cfdf2696205e45a9 100644 (file)
--- a/src/gromacs/gmxpreprocess/calc_verletbuf.c
+++ b/src/gromacs/gmxpreprocess/calc_verletbuf.c
@@ -591,8 +591,8 @@ void calc_verlet_buffer_size(const gmx_mtop_t *mtop,real boxvol,
         b  = calc_ewaldcoeff(ir->rcoulomb,ir->ewald_rtol);
         rc = ir->rcoulomb;
         br = b*rc;
-        md_el = elfac*(2*b*exp(-br*br)/(sqrt(M_PI)*rc) + gmx_erfc(br)/(rc*rc));
-        dd_el = elfac/(rc*rc)*(4*b*(1 + br*br)*exp(-br*br)/sqrt(M_PI) + 2*gmx_erfc(br)/rc);
+        md_el = elfac*(b*exp(-br*br)*M_2_SQRTPI/rc + gmx_erfc(br)/(rc*rc));
+        dd_el = elfac/(rc*rc)*(2*b*(1 + br*br)*exp(-br*br)*M_2_SQRTPI + 2*gmx_erfc(br)/rc);
     }
     else
     {