git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8786 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2012-09-14 14:09:21 +00:00 · 2012-09-14 14:09:21 +00:00 · ea0ce8fec7
parent 7aaf994823
commit ea0ce8fec7
1 changed files with 1 additions and 1 deletions
--- a/src/pair_born_coul_wolf.cpp
+++ b/src/pair_born_coul_wolf.cpp
@ -303,7 +303,7 @@ double PairBornCoulWolf::init_one(int i, int j)
  born3[i][j] = 8.0*d[i][j];

  if (offset_flag) {
-    double rexp = exp(-cut_lj[i][j]/rho[i][j]);
+    double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]);
    offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0)
      + d[i][j]/pow(cut_lj[i][j],8.0);
  } else offset[i][j] = 0.0;