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From a few conversations with @mikolalysenko I learned that languages like R and libraries like scipy which are known for amazing math are just binding to the same old Fortran libraries (and in a few …
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# AMI-TABLES extracts compounds and percentages
`ami-table` now uses a template file with regexes to extract `compound` and `percentage` columns from tables that contain both. The regex is fairly b…
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Hello
I am currently trying to install VMD on my HPC. The installation is all good, but when I go to run VMD I get a few problems that I think are all related to some general problem that I can't e…
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dxli mentioned the desire for some kind of scriptability.
I'd like to hear what thoughts are bouncing around on this topic.
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I tried clicking a few links and quickly discovered that many of them either yield an error or resolve to something irrelevant (parked domain pages, etc).
To help fix this, I threw together a scrip…
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This thread collects declaration of participation to the [Ten Years Reproducibility Challenge](https://rescience.github.io/ten-years/). You can add your own declaration by adding the article your targ…
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This is a thread to discuss the creation of a tutorial showing how to implement funnel metadynamics within BioSimSpace.
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Hello! Below you will find updates from VISST teachers regarding Grade 9 courses.
If you would like to receive email notifications for posts, first make sure you are currently signed in to your Git…
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`too long` was created originally as the encoding of 56 costumes but her…
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In https://github.com/openmm/openmm/issues/3937, I was discussing a hypothetical hipSYCL backend for OpenMM. The framework uses JIT compilation extensively, mostly to implement custom force fields (in…