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Getting PLUMED energies a second time in the same step gives wrong results.
```py
context = simulation.context
for i in range(10):
simulation.step(100)
ene1 = context.getState(getEnerg…
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Following an effort to export terreain from an FDS-LS simulation in qgis
> https://github.com/firetools/qgis2fds/issues/92
I moved forward and try to compute the ROS form the simulation using a…
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@cagrikymk
Hi Mehmet,
I am trying to fit a ReaxFF Force Field to DFT results, and wanted to use a differentiable version of ReaxFF to be able to optimise using gradient-based methods and your lib…
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pyLIQTR version: v1.3.3
Cpu: Mac M1
I receive the following error when trying to create a fermi hubbard qsvt circuit with linear T encoding:
pyLIQTR/BlockEncodings/LinearT.py:25
```
init__(se…
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### **Bug: Energy Conservation Issue in Krebs Cycle Simulation**
#### **Description**
The current Krebs Cycle simulation produces plausible metabolite changes but does not conserve energy correctl…
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## Weekly Notebook Entry — Week [03]
### Overview
- **Week Span:** `[9/23]` to `[9/30]`
### Tasks for This Week
Proposed tasks for teams:
1.Rebuild an urban-scale model for energy simulatio…
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Hi, I am trying to analyze the energy at different scales from a set of simulations based on this nice model. So how could I do this on the spherical earth?
I know I could do FFT along the zonal d…
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### **Bug Reported on 2 December, 12:48 GMT +5:50 in**
Lab - Electrical Measurements
Experiment - Calibration and Testing of single phase energy Meter
**Type(s) of Issue -**
Additional info- I can't…
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Congratulations on your great work and paper!
I am following the 2022 BFEE2 Nature protocol paper, to learn calculating the absolute free energy of the Abl-SH3:p41 tutorial example in the geometri…
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Fristly thanks for the great program and easy installation process.
## **OpenMM module**
Running Openmm module to refine top models:
Here is my full
```toml
run_dir = "haddock_files"
mode = …