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Hi,
I'm trying to get a non-standard module working in plumed so it looks like I need to compile both plumed and openmm-plumed from source and link them to openmm. I'm using the conda distribution …
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hi,
I like install plumed plugin with last version of openMM (7.7), but not have clear as make it task.
please, can help me.
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@peastman: @ThWuensche mentioned in the slack:
> With the new version that issue is fixed, but unfortunately with 13424 I get NaNs further on in the runs, later than before though. I captured a few …
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There is a healthy ecosystem of OpenMM dependent packages, which is great to see and a nice accomplishment (speaks to the usefulness of OpenMM)
Though an important consideration comes with this, wh…
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I0630 12:32:08.821609 140165856380736 run_docker.py:258] I0630 04:32:08.821140 133109636522624 run_alphafold.py:288] Total JAX model model_4_pred_0 on my_antibody predict time (includes compilation ti…
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The `integrator_settings` are needed for the `system_generator` currently, however, they may be confusing as they are not relevant for the actual simulations in Gromacs.
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The `jsrun` command I am using is:
```
jsrun --erf_input /ccs/home/jdakka/radical.pilot.sandbox/re.session.login4.jdakka.017970.0003/pilot.0000/unit.000000//unit.000000.rs --smpiargs="off" python …
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## **Desired feature/enhancement**
Automatically build and publish an image to `ghcr.io` when a new tag/release is created
## **Motivation**
Other projects from the organization alrea…
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I recently upgraded OpenMM to version 8 and have since started receiving errors. Can someone help me determine what the issue is? Thank you in advance.
Warning: importing 'simtk.openmm' is deprecat…