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The readthedocs documentation for correlation functions (including correlation_3d) is incorrect. It may be just that the function is incorrectly specified (with an extra `.correlation` in the call), b…
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Hello,
I tried xtb using https://xtb-docs.readthedocs.io/en/latest/geometry.html#vasp-s-poscar-contcar-input .
Got error
~~~
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…
miroi updated
4 years ago
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PySixTrack's application of a transverse rotation misalignment error (`dpsi` in MAD-X) to a thin multipole with a dipole component `k0l` is missing the rotation of the curvature terms `hxl` and `hyl`.…
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Since we are also working on extending the `ffxml` format in #1168, now is a good time to also discuss extensions of the `ffxml` format to deal with multiple protonation/tautomeric states for constant…
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The code seems very clean and concise, very good work. Here are a few notes.
Electric
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## File: Electric.py
- [ ] a general note is to adopt a formatting standard and list this in the cont…
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Hi,
Poltype shuts down my computer when I run it for anthracene. Please find the attached folder with all files.
Do you know that the problem is?
[anthracene.zip](https://github.com/pren/poltype…
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Dear Developers,
We were curious that how feasible it is to implement the pair-specific interactions in AmoebaVdwForce. An example xml file we have in mind would look like:
```
…
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Reproducer `Input.txt`:
```
0 ! Printing flag. The larger, the more verbose the output
1 ! Number of OpenMP cores to be used
2 ! Model. 1 for COSMO, 2 for PCM and 3…
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Hello all,
I was comparing these two revisions of the AMOEBA benchmark:
http://wiki.simtk.org/openmm/BenchmarkAMOEBA?action=recall&rev=36
http://wiki.simtk.org/openmm/BenchmarkAMOEBA?action=recall&rev…
torn5 updated
3 years ago
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## The issue
It is currently hard for CCL to support arbitrary non-standard cosmologies. E.g. imagine we're told by someone in TJP that they want to explore an early Dark Energy model with neutrinos,…