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Update analysis job list
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MBartkowiakSTFC committed Mar 28, 2024
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5 changes: 2 additions & 3 deletions MDANSE/README.md
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Expand Up @@ -77,6 +77,8 @@ into an .MDT file (HDF format), which is then used for all calculations. The fol

- CASTEP
- CHARMM
- CP2K
- DCD
- DFTB
- Discover
- DL_POLY
Expand All @@ -85,7 +87,6 @@ into an .MDT file (HDF format), which is then used for all calculations. The fol
- Gromacs
- LAMMPS
- NAMD
- PDB
- VASP
- XPLOR
- ASE
Expand All @@ -103,7 +104,6 @@ experimental data, or used as a prediction of results of a potential experiment.
</ul></details>

<details><summary>Scattering</summary><ul>
<li>Current correlation function</li>
<li>Dynamic Coherent Structure Factor</li>
<li>Dynamic Incoherent Structure Factor</li>
<li>Elastic Incoherent Structure Factor</li>
Expand All @@ -122,7 +122,6 @@ experimental data, or used as a prediction of results of a potential experiment.
<li>Root Mean Square Fluctuation</li>
<li>Radius of Gyration</li>
<li>Solvent Accessible Surface</li>
<li>Spatial Density</li>
<li>Static Structure Factor</li>
<li>Voronoi (volume per atom)</li>
<li>X-Ray Static Structure Factor</li>
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Expand Up @@ -26,6 +26,8 @@ class GeneralAutoCorrelationFunction(IJob):
Computes the autocorrelation for any available trajectory variable.
"""

enabled = False

label = "General AutoCorrelation Function"

category = (
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