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fix bugs in lennard/mdf pair style

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This commit is contained in:
Axel Kohlmeyer
2020-07-29 16:39:07 -04:00
parent cc0cf3b94f
commit d3b5e50da3
1 changed files with 2 additions and 1 deletions
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src/USER-MISC/pair_lennard_mdf.cpp
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@ -259,6 +259,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
lj3[i][j] = aparm[i][j];
lj4[i][j] = bparm[i][j];
cut[j][i] = cut[i][j];
cut_inner[j][i] = cut_inner[i][j];
cut_inner_sq[j][i] = cut_inner_sq[i][j];
lj1[j][i] = lj1[i][j];
@ -368,7 +369,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
dt = 30.* d*d * dd*dd * rr / dp;
forcelj = forcelj*tt + philj*dt;
philj *= dt;
philj *= tt;
}
fforce = factor_lj*forcelj*r2inv;