From 3cfe126105037ae9d5e52b2b11107f83a3d5b53b Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 16 Mar 2009 15:21:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2643 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/pair_lj_smooth.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index fb5c36a0b3..ac473bf367 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -285,7 +285,7 @@ double PairLJSmooth::init_one(int i, int j) double r6inv = 1.0/pow(cut_inner[i][j],6.0); double t = cut[i][j] - cut_inner[i][j]; double tsq = t*t; - double ratio = sigma[i][j]/cut[i][j]; + double ratio = sigma[i][j] / cut_inner[i][j]; ljsw0[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j]; ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) / @@ -302,7 +302,7 @@ double PairLJSmooth::init_one(int i, int j) ljsw2[i][j] = 0.0; ljsw3[i][j] = 0.0; ljsw4[i][j] = 0.0; - double ratio = sigma[i][j] / cut[i][j]; + double ratio = sigma[i][j] / cut_inner[i][j]; if (offset_flag) offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0)); else offset[i][j] = 0.0;