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Fix mistake in mixing rules for mm3/switch3

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This commit is contained in:
Steven Vandenbrande
2019-01-24 13:52:46 +01:00
parent 54a481ef1f
commit a432b668f6
1 changed files with 3 additions and 3 deletions
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6
src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
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@ -386,18 +386,18 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
{
if (setflag[i][j] == 0) {
epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
sigma[i][j] = sigma[i][i] + sigma[j][j];
sigma[i][j] = 0.5*(sigma[i][i] + sigma[j][j]);
gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
}
double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist);
cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
lj1[i][j] = 12.0 / (sigma[i][j]);
lj1[i][j] = 12.0 / (2.0*sigma[i][j]);
if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0;
else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]);
lj3[i][j] = 1.84e5 * epsilon[i][j];
lj4[i][j] = 2.25 * epsilon[i][j] * pow(sigma[i][j],6.0);
lj4[i][j] = 2.25 * epsilon[i][j] * pow(2.0*sigma[i][j],6.0);
if (offset_flag && (cut_lj[i][j] > 0.0)) {
// Truncation is active, so offset is zero, except if truncw==0.0