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Switched to using q_scaled, keeping q as the real, unscaled charges

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Trung Nguyen
2022-12-09 23:34:49 -06:00
parent 9d962363a6
commit 86c2ae6dab
12 changed files with 59 additions and 69 deletions
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7
src/set.cpp
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@ -1087,14 +1087,11 @@ void Set::set(int keyword)
else if (keyword == EPSILON) {
if (dvalue >= 0.0) {
// compute the unscaled charge value (i.e. atom->q_unscaled)
// assign the new local dielectric constant
// update both the scaled and unscaled charge values
// update both the scaled charge value
double q_unscaled = atom->q[i] * atom->epsilon[i];
atom->epsilon[i] = dvalue;
atom->q[i] = q_unscaled / dvalue;
atom->q_unscaled[i] = q_unscaled;
atom->q_scaled[i] = atom->q[i] / dvalue;
}
}