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If we want to be running the same analysis codes, we should probably make the pdbs consistent. @tlfobe, can you post an example foldamer pdb file that you generated with cg_pyrosetta?
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hi I get an error when from openmmnn import * :
```
ImportError: /home/roy/tensorflow/lib/libtensorflow.so.2: undefined symbol: _ZNK10tensorflow6Device19IsRemoteCallAllowedEv
```
It quite seems l…
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I'm not finding ~~triple bond parameters ... am I doing something wrong in my setup here?~~ yes I was, misreading the SMIRKS completely!
I'm using [this](https://raw.githubusercontent.com/jthorton/…
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We may not need to use separate `ContextCache` objects for energy computation and replica propagation anymore now that https://github.com/openmm/openmm/pull/3721 has been merged. We could potentially …
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Hi OpenMM community,
I'm trying to benchmark openMM 8.1.0 and 8.1.1 on Frontier (OLCF), given the reported improvements in the OpenCL implementation.
However, I'm getting this error:
```Traceba…
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The key functionality is now in OpenMM 6's StateDataReporter.
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I'm working on porting our build/packages process for [meld](https://github.com/maccallumlab/meld) to conda-forge, which is currently in stage-recipes awaiting review.
One thing I am having a hard …
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I have modified the test [simulation](https://github.com/openmm/openmm-torch/blob/master/tutorials/openmm-torch-nnpops.ipynb) of alanine dipeptide for a box of TIP3P water using the ANI1ccx model. I w…
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Originally identified in #164 but I didn't realize what the problem was at the time. This didn't occur in openmm7.4.2 but does in the current available version of openmm7.5. I haven't tested openmm7.6…
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Hi, I have been exploring the use of PDBFixer on my Windows laptop (HD4400, OpenCL 1.2), and have found some problems when OpenMM is called for minimisation, etc... I think it is an OpenCL issue, as …