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How do we visually summarize a MSM?
- Naive: draw a network where the nodes are exemplars of each state and edges are transition rates, e.g.
![image](https://cloud.githubusercontent.com/assets/57590…
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### Motivation
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be res…
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Consider a collection `c` of numeric objects and assume I want to retrieve the underlying scalar type. The prototypical example is `Vector{T
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Hi,
First of all, great add-on! I've been playing with it for my molecular dynamics simulations and it works great event data uploaded is heavy (using Blender 3.2). I have several objects and one mtl…
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Dear developers, now I want to define a sinusoidal electric field, I followed the comments in issue #3066. The static electric field works well, but what should I do to import **Simulation Time** to t…
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## *Lab/Experiment(s) Hosting Request*
1. **Hosting Unit**:
| Conversion of sequence from one database format to another using file format converter | [Experiment repository URL](https://virtual-…
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Before implementing a specific GPU Kernel we should run a performance test in order to (a) get an impression what the state of the art is, and (b) make sure we're not running into problems by picking …
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@peastman : I'm curious about the origin of the [`DrudeLangevinIntegrator`](https://github.com/pandegroup/openmm/blob/master/plugins/drude/openmmapi/include/openmm/DrudeLangevinIntegrator.h#L41-L50). …
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Hello there,
For a current project, I need to be able to import thousands of molecules and control them (Empties are welcome for that matter) according to a simulation a scientist provided me with.
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