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From https://github.com/openforcefield/openff-toolkit/issues/1370#issuecomment-1217242619, it is not clear why some torsions use 90 or 270 degree phases. It is not intuitive that these parameters woul…
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We need to settle how to handle non-ThermoML datasets within the `PropertyCalculator` framework, most immediately for calculation of equilibrium expectation values of other properties.
As noted here …
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: Ubuntu 22.04.1 / Linux 5.19.0-32
## Expected Behavior
Hi,
I am looking up the implementation of the improp…
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So it appears that there are still some issues with the all drugs test. I have confirmed that they issues appear to be:
1. Primarily energy differences
2. Accompanied by differences in forces (e.g.…
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**Describe the bug**
After the error received in #631, I attempted an `arcrestart` and get the following error
```
Traceback (most recent call last):
File "/home/calvin.p/Code/ARC//ARC.py", li…
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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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Hi I'm having some trouble running ParaMol in parallel mode:
objective_function uses OpenCL as default, even if CUDA is given
platform properties (like OpenCLPlatformIndex) cannot be passed via obje…
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Transformations from ligand 0 to ligands 56-60 appear to have failed:
JSON entries
```JSON
"55": {
"JOBID": 55,
"directory": "RUN54",
"end": 56,
"ff": "…
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Dear OpenFF developers,
When we are using this wonderful package, we found there are three propertorsion parameters in the sage offxml file somewhat mysterious:
```xml
```
More specificall…
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Hi all,
Our lab has tried to use the GaMD-OpenMM code to simulate CHARMM36 systems but the stock code seems to be not working for them. @hmmichel has been working on this as well.
The first issu…