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Hey,
Thanks for the implementation, it helped me understand a Peter Liepa's paper better.
I did, however, notice two bugs in your implementation.
1. SurfaceHoleFiller::AreaTriangleMeasureLess i…
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Suppose I perform dihedral clustering and MSMBuilder reports that the cluster radius is 1.8. What are the units here? I know that the the angles phi_i get projected 2-fold onto x1_i = cos(phi_I) and …
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I have a test case of heptane and when I set the setting to
```
[scan]
frag_threshold = 1
```
Technically, I would only need to scan two dihedrals. However, I got three dihedrals to scan.
…
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The Charmm forcefield includes elements for improper dihedrals (which are supported in OpenMM and ParmEd). Foyer needs to accept CustomTorsionForce elements also
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``datasets`` include contour plots for analyzing backbone dihedral angles and hydrogen bonds.
``data_formats`` includes objects for storing data, reading and writing data.
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Hi there,
Would it be possible for you to train a d8 ResNet18 network for me.
I'd really like to be able to have the same number of rotations as the C8 network, but within the dihedral group.
I dou…
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- [x] I believe this to be a bug with LigParGen
- [ ] This is a feature request
## Issue Information
Software name & Version :
LigParGen in conda env. See attached ligpargen.yaml for info inst…
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Hey guys,
Hoping everyone's fine!
Maybe I'm asking a dumb question but I'm struggling with the explicit calculation of the energy derivatives and how OpenMM internally calculate it. For example, …
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Defect - Page not found
Steps to reproduce - open the further reading section -> try opening the link provided in 11 line
Expected - it should have opened a page that contains details on SHM
Actual…
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Defect Description :
Links provided as plain text unlike hyperlinks.
Steps to reproduce the issue :
Go to main page.
Go to 'Computer science and Engineering' under 'Broad areas of virtual labs'.
…