diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 0e1ec2422b..08bfd03ffd 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -874,7 +874,8 @@ void PPPM::set_grid() acons[7][5] = 1755948832039.0 / 36229939200000.0; acons[7][6] = 4887769399.0 / 37838389248.0; - double q2 = qsqsum * force->qqrd2e / force->dielectric; + //double q2 = qsqsum * force->qqrd2e / force->dielectric; + double q2 = qsqsum / force->dielectric; bigint natoms = atom->natoms; // use xprd,yprd,zprd even if triclinic so grid size is the same