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COB ‘molecular entity’ definition: "A material entity that consists of two or more atoms that are all connected via covalent bonds such that any atom can be transitively connected with any other atom.…
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I haven't looked deep into the codebase yet, but from what I can gather you use `pdb2pqr` to calculate the electrostatics of a system that you can then use for display & creation of field lines etc.
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Hello,
I've been using OpenMM to run simulations of the AMOEBA14 water model in a capacitor-type set up and would like to calculate a dipole moment profile across the simulation box.
There are t…
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In line 32 of the scripts/get_interface_metrics.py , as follows:
init('-corrections::beta_nov16 -holes:dalphaball /software/rosetta/DAlphaBall.gcc -detect_disulf false')
What file is/software/rose…
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Just trying to get an idea of what should actually be in results.xml. Currently we turn out snippets like this:
### Word Frequency
```
```
### Binomial Species
```
```
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In the long term, our serialization needs will likely be quite complex. To scratch the surface:
- Storing molecules & feature lists
- Storing assemblies (including subassemblies, which may mean refe…
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Hello,
I'm getting this message on the `concepts` key.
`concept_tags` search param is set to `True`.
There is a way to turn on the functionality?
## Example URL
https://api.nasa.gov/planetary/apod…
ghost updated
2 years ago
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The term abnormal hippocampus stratum oriens morphology (MP:0011150) and its subterms are missing definitions.
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There are tools such as VMD and Avogadro which are designed to visualize molecular orbitals and charge densities. Thus, one should be able to use these tools to visualize the 1-RDM output from molecul…