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Update 4.3ADMPQeqForce.md (#150)
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gust-07 authored Nov 9, 2023
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4 changes: 2 additions & 2 deletions docs/user_guide/4.3ADMPQeqForce.md
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Expand Up @@ -21,7 +21,7 @@ The total coulombic energy is composed of the followling four parts.
Here, the first term $`E_{pc}`$ is electrostatic energy of point-charge systems, which is typically done in Ewald/PME method. For isolated molecule/clusters, it can also be computed using cutoff scheme:

```math
E_{pc}\left(q_i\right) = \sum_{i<j}\frac{q_i q_j}{r_{ij}}
E_{pc}\left(q_i\right) = \sum_{i< j}\frac{q_i q_j}{r_{ij}}
```
Note that we currently only consider Ewad3D (so called Ewald3DC method), instead of rigorous Ewald2D.

Expand All @@ -32,7 +32,7 @@ The second term is the short-range damping term, which can be different for diff
* For example, for EQeq model (`JPCL 3, 2506`), the damping kernel is ($`K`$ is the dielectric constant):

```math
E_{sr}\left(q_i\right) = \sum_{i<j} f(r_{ij})\frac{q_i q_j}{r_{ij}} \\
E_{sr}\left(q_i\right) = \sum_{i< j} f(r_{ij})\frac{q_i q_j}{r_{ij}} \\
f(r) = - \exp\left[-\left(\frac{J_{ij}r}{K}\right)^2\right]\left(1-\frac{J_{ij}r}{K}+\left(\frac{J_{ij}r}{K}\right)^2\right) \\
J_{ij} = \sqrt{J_i J_j}
```
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