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18 changes: 9 additions & 9 deletions _reference/utils.qmd
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### morse_transition_rate { #kimmdy.utils.morse_transition_rate }

`utils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, k_0=0.288, kT=2.479)`
`utils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, frequency_factor=0.288, temperature=300)`

Calculates reaction rate constant for a bond breaking event.

Expand All @@ -108,14 +108,14 @@ The calculation should be according to the derivation in the original KIMMDY pap

#### Parameters

| Name | Type | Description | Default |
|----------------|------------------------------------|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------|------------|
| `r_curr` | [list](`list`)\[[float](`float`)\] | Bond distances for a single bond, typically from a time series. | _required_ |
| `r_0` | [float](`float`) | Equilibrium bond length of the bond. | _required_ |
| `dissociation` | | Dissociation energy of the bond. | _required_ |
| `k_f` | [float](`float`) | Spring constant of the bond. | _required_ |
| `k_0` | [float](`float`) | Prefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m). | `0.288` |
| `kT` | [float](`float`) | Constant in the Arrhenius equation in GROMACS units [kJ mol-1], default for 310K. | `2.479` |
| Name | Type | Description | Default |
|--------------------|------------------------------------|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------|------------|
| `r_curr` | [list](`list`)\[[float](`float`)\] | Bond distances for a single bond, typically from a time series. | _required_ |
| `r_0` | [float](`float`) | Equilibrium bond length of the bond. | _required_ |
| `dissociation` | | Dissociation energy of the bond. | _required_ |
| `k_f` | [float](`float`) | Spring constant of the bond. | _required_ |
| `frequency_factor` | [float](`float`) | Prefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m). | `0.288` |
| `temperature` | [float](`float`) | Temperature for the Arrhenius equation in GROMACS units. | `300` |

### run_gmx { #kimmdy.utils.run_gmx }

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10 changes: 5 additions & 5 deletions docs/_reference/utils.html
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Expand Up @@ -692,7 +692,7 @@ <h3 class="anchored" data-anchor-id="kimmdy.utils.get_shell_stdout">get_shell_st
</section>
<section id="kimmdy.utils.morse_transition_rate" class="level3">
<h3 class="anchored" data-anchor-id="kimmdy.utils.morse_transition_rate">morse_transition_rate</h3>
<p><code>utils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, k_0=0.288, kT=2.479)</code></p>
<p><code>utils.morse_transition_rate(r_curr, r_0, dissociation_energy, k_f, frequency_factor=0.288, temperature=300)</code></p>
<p>Calculates reaction rate constant for a bond breaking event.</p>
<p>Uses the Morse potential model for this calculation. For an array of bond distances of the same bond, first calculates the forces on the bond, then the minima and maxima of the shifted Morse potential to get an energy barrier and finally a reaction rate constant using the Arrhenius equation. For intramolecular reactions, the reaction rate constant is equal to the reaction rate.</p>
<p>The calculation should be according to the derivation in the original KIMMDY paper: DOI: 10.1021/acs.jctc.9b00786</p>
Expand Down Expand Up @@ -733,16 +733,16 @@ <h4 class="anchored" data-anchor-id="parameters-3">Parameters</h4>
<td><em>required</em></td>
</tr>
<tr class="odd">
<td><code>k_0</code></td>
<td><code>frequency_factor</code></td>
<td><a href="https://docs.python.org/3.10/library/functions.html#float">float</a></td>
<td>Prefactor of the Arrhenius equation in [1/ps]. Default value from fitting averaged C_a - N data to gromacs data, see original KIMMDY paper Alternatively 1/2pi sqrt(k/m).</td>
<td><code>0.288</code></td>
</tr>
<tr class="even">
<td><code>kT</code></td>
<td><code>temperature</code></td>
<td><a href="https://docs.python.org/3.10/library/functions.html#float">float</a></td>
<td>Constant in the Arrhenius equation in GROMACS units [kJ mol-1], default for 310K.</td>
<td><code>2.479</code></td>
<td>Temperature for the Arrhenius equation in GROMACS units.</td>
<td><code>300</code></td>
</tr>
</tbody>
</table>
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2 changes: 1 addition & 1 deletion docs/guide/explanation/index.html
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</tr>
</thead>
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<td>
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</td>
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10 changes: 5 additions & 5 deletions docs/guide/how-to/index.html
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<a href="../../guide/how-to/reaction_only.html" class="title listing-title">Reaction only</a>
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2 changes: 1 addition & 1 deletion docs/guide/tutorials/getting-started.html
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Expand Up @@ -603,7 +603,7 @@ <h2 class="anchored" data-anchor-id="setup-the-simulation">Setup the Simulation<
<p>Our starting structure is a simple ACE/NME-capped Alanine molecule in a box of water. Note, how it has a missing hydrogen atom on the alpha carbon. This is a radical. We will use the builtin <code>hat_reaction</code> to simulate hydrogen atom transfer reactions from nearby hydrogens to the radical position.</p>
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