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I'm wondering if it would be feasible to allow `parmed.openmm.load_topology(topology)` to identify angles as well--currently it seems to only do that if there is a `System` as well. I realize the pres…
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**Is your feature request related to a problem? Please describe.**
It takes >50 minutes to build and push the images for x86 and arm64. Just x86 takes 8min. It would be nice if this was quicker.
*…
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I learned that Openmm can apply force to calculate viscosity by non-equilibrium method, but I need to run the trajectory file again, is there a way to output pressure tensor to calculate viscosity b…
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# The problem
Using newer version of openmm installed according to [this page](http://docs.openmm.org/latest/userguide/application/01_getting_started.html#installing-openmm),
running `python ffaff…
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cc: https://github.com/pandegroup/openmm/issues/1939
@swails: CHARMM parameter files define waters with H-H bonds to make them rigid. For example, for [CHARMM TIP3P](https://github.com/choderalab/o…
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## Expected Behavior
Hello !
I installed pdbfixer with conda. There was no error.
## Current Behavior
When trying to run pdbfixer with the command line: " pdbfixer ", I get these errors :
…
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spotted on #291
currently there's file cleanup happening inside the protocol, this should probably instead be properly using scratch space
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@peastman: I'm seeing this warning during compilation---should we do anything about it?
```
[ 88%] Building CXX object platforms/opencl/sharedTarget/CMakeFiles/OpenMMOpenCL.dir/__/src/OpenCLArray.cp…
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I am running some MLP-driven MD in OpenMM using Nequip. I saw in another issue that the padding on the cutoff for the neighbor list is currently set to 0.08nm but I was wondering how I can change that…
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Hello,
I was able to generate the build files using cmake-gui without issue, but when I tried to install the package using make install, I got these errors:
```
/home/jiming/openmm-ani/openmmap…