Editing COMPASS force field
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:<math>E_{\mathrm{vdW}}= \sum_{ij} \epsilon_{ij} \left[ 2 \left(\frac{r_{ij}^0}{r_{ij}} \right)^9 -3 \left(\frac{r_{ij}^0}{r_{ij}} \right)^6\right]</math> | :<math>E_{\mathrm{vdW}}= \sum_{ij} \epsilon_{ij} \left[ 2 \left(\frac{r_{ij}^0}{r_{ij}} \right)^9 -3 \left(\frac{r_{ij}^0}{r_{ij}} \right)^6\right]</math> | ||
with the | with the following [[combining rules]] (Ref. 1 Eqs. 2 and 3): | ||
:<math>r_{ij}^0 = \left( \frac{ (r_i^0)^6 + (r_j^0)^6 }{2} \right)^{1/6}</math> | :<math>r_{ij}^0 = \left( \frac{ (r_i^0)^6 + (r_j^0)^6 }{2} \right)^{1/6}</math> | ||
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and | and | ||
:<math>\epsilon_{ij} = 2 \sqrt{\epsilon_i \cdot \epsilon_j} \left( \frac{ (r_i^0)^3 \cdot (r_j^0)^3 }{ (r_i^0)^6 | :<math>\epsilon_{ij} = 2 \sqrt{\epsilon_i \cdot \epsilon_j} \left( \frac{ (r_i^0)^3 \cdot (r_j^0)^3 }{ (r_i^0)^6 \cdot (r_j^0)^6 } \right)</math> | ||
==Parameters== | ==Parameters== |