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Render High-Quality Image in VMD. [VMD Image-making tutorial](https://youtu.be/ip7lmmD7Z2k)
1. Change background image to white. `Graphic->Colors->Display->Background->8 White`
2. Get rid of axes…
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This happens in safari (and possibly other browsers, haven't yet verified) with regard to the "deep_link" function. Blocks loading of widget.
https://www.dropbox.com/s/l376b85xh43apfe/Screenshot%2020…
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This morning, we become aware of a major bug (#807) introduced in OpenFF Toolkit 0.8.1 and that is also present in 0.8.2 which causes van der Waals sigma terms to be off by a factor of 2. This could a…
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**Is your feature request related to a problem? Please describe.**
I am trying to produce grid_esp and grid_properties alongside a number of one-electron properties (https://psicode.org/psi4manua…
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I was just looking through the Lennard-Jones force calculations and noticed that every time you calculate the force between two atoms, you are calculating the mixing rules
```
σ = sqrt(atom_i.σ * …
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### Bug Description
Kinetics search on the RMG website can't calculate the reactions rates for some mechanisms, which look like this one:
![image](https://user-images.githubusercontent.com/56702445/…
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The ability to specify the output units, would help to troubleshoot amber related issues, as its output only has 4 digits after the decimal point. I would be easier to determine if a difference is due…
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```
PyMOL>delete *
PyMOL>lrp $PATH/model.pdb
Traceback (most recent call last):
File "pymol_utils.py", line 658, in load_rosetta_pdb
import_scores(pdb, object_name=object)
File "pymol_ut…
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There are several performance optimizations that could be done for the GUI.
- Matplotlib is slow for real-time rendering. Updating the plot takes ~50-100ms, which is a major bottleneck especially f…
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I would like to calculate the dG of a ligand binding to a protein via the LIE method:
dG = alpha(Uvdw(bound) - Uvdw(free)) + beta(Uelec(bound) - Uelec(free)) + gamma
It appears that some special s…