From cf8ac45d08bfa0865fd6417f87bec82a35cb15e3 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Tue, 26 Oct 2010 21:20:46 +0000 Subject: [PATCH] bug fix...EJB --- src/nwpw/pspw/qmmm/pspw_LJ/pspw_LJ.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nwpw/pspw/qmmm/pspw_LJ/pspw_LJ.F b/src/nwpw/pspw/qmmm/pspw_LJ/pspw_LJ.F index c5608c6722..77fae6ce7c 100644 --- a/src/nwpw/pspw/qmmm/pspw_LJ/pspw_LJ.F +++ b/src/nwpw/pspw/qmmm/pspw_LJ/pspw_LJ.F @@ -346,7 +346,7 @@ c **** MM/MM LJ self image energy **** jj = katm(j) e1 = dbl_mb(epsilon_all(1)+(jj-1)*nkatm+jj-1) s1 = dbl_mb(sigma_all(1) +(jj-1)*nkatm+jj-1) - if ((e2.gt.1.0d-11)) then + if ((e1.gt.1.0d-11)) then E = E + pspw_VLJ_E_periodic_image(e1,s1,nshl3d,rcell) end if end if