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Hello,
Is it possible to perform a geometry minimization while constraining a dihedral angle?
That would be super helpful for a dihedral/torsion scan?
For example: http://forum.psicode.org/t/…
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I would like to know if the specs support elements such as measures (distance, angle, dihedral)?
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Known issues:
- [ ] KOKKOS version of pair style uf3 is incomplete. Needs to be removed if not corrected.
Compile LAMMPS with -fsanitize= and run examples:
- [ ] address
- [ ] leak
- [ ] thread…
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It would be nice to be able to create bond / angle / dihedral labels, with defaults of the measurements.
CylView has a nice way of doing this: https://www.cylview.org/features.html
![](https://www…
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## Part of JOSS review : https://github.com/openjournals/joss-reviews/issues/6970
Dear developers,
Do not know how much of additional work it can be. I was thinking would it be feasible to add s…
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**Describe the behavior you would like added to Foyer**
Currently, the `_check_dihedrals` function of `forcefield.py` verifies that the total number of dihedrals identified matches the number of pa…
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When I run my script, i got some strange error:
```
/home/coder/miniconda3/envs/htmd_env/lib/python3.7/site-packages/simtk/openmm/app/charmmparameterset.py:389: UserWarning: Replacing dihedral with…
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`source/plot.py` 파일 내에 아래 함수의 range가 [0,360]가 아닌 [0,180]인 문제 발견
```
def dihedral_angle(atom1, atom2, atom3, atom4):
b2 = np.array(atom3) - np.array(atom2)
b1 = np.array(atom2) - np.a…
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I am new to OPS but I love its modular design! Kudos to the architects! I would like to use OPS to move between two states by moving in the space of dihedrals i.e. each MC step changes the dihedral an…
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[Quickstart](https://github.com/mosdef-hub/foyer/blob/main/docs/source/getting_started/quickstart.rst#quickstart) example fails / is wrong / outdated :
`mol = parmed.load("ethane.pdb")` - not `load…