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In the later stage of the torsiondrive, the calculation can fail due to the dihedral being asked is unreasonable. It might be good to just skip the calculation if it fails.
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Hi,
the code at the end results in the following error in OpenMM 7.7.0-py39h9717219_0 from conda-forge. The code works with a previous 7.6 from the same channel. Inputs are attached.
[inputs.ta…
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GMSO XMLs are not always/ or not reading the reverse iteration of the dihedrals. For example, if the dihedral is not specified as A-B-C-D and D-C-B-A it says error dihedral not provided. Of course, …
bc118 updated
2 years ago
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https://github.com/espressomd/espresso/actions/runs/1920036924
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### Setup
I am reporting a problem with Biopython version, Python version, and operating
system as follows:
```python
import sys; print(sys.version)
import platform; print(platform.python_imp…
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Hi, I am trying to install fastpca using conda with the command given in README (`conda install -c conda-forge fastpca`) but keep getting the PackagesNotFoundError.
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Hi,
I was trying to extract dihedral energy with `context.getOwner().getState(State::Energy,false,8).getPotentialEnergy();` but returns 0. Is there any example to extract energy terms from c++ inter…
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### What is the expected behaviour?
```python
pip install qiskit
```
Should install qiskit but instead currently fails while trying to build tweedledum.
I'm hoping there could maybe b…
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Hi, I am trying to calculating CF eigenvalues of NdAlO3 system for Nd+3 ions. However, I am getting the error as following. Tried changing names of Nd+3, Nd etc for the central ion but couldn't succee…
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Hello,
I am trying to create an MSM with some tricky features. I would like my features to be the angles between three center of mass definitions. I know there are already functions for center of m…