From 3844c08c56cb54ad8de00ec036b683ade9f00b3f Mon Sep 17 00:00:00 2001 From: pscrozi Date: Mon, 6 Feb 2012 19:18:46 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7713 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KSPACE/pppm.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 46e9ada2a9..0e1ec2422b 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -874,7 +874,7 @@ void PPPM::set_grid() acons[7][5] = 1755948832039.0 / 36229939200000.0; acons[7][6] = 4887769399.0 / 37838389248.0; - double q2 = qsqsum / force->dielectric; + double q2 = qsqsum * force->qqrd2e / force->dielectric; bigint natoms = atom->natoms; // use xprd,yprd,zprd even if triclinic so grid size is the same