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This is a big issue, and I have been thinking a bit around it.
# Requirements
1. We need input files, because not every one wants to write code just to run a simulation;
2. We need nice input files, w…
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(This issue documents offline results from last weeks discussions between @CFGrote and @ax3l. @CFGrote can you please edit to correct wrong and add missing information? :) )
## Beamline Elements
Curr…
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I read the following in the To Do page: "Animation / vibrations: The best way may be to use OBMol conformation support, and simply rotate through the list of conformers. Essentially these just supply …
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# Solvation models
Electrostatic and solvation models can be roughly divided into two classes (Warshel, 2006; Roux 1999; Ren, 2012) explicit solvent models that treat the solvent in atomic detail and…
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**Issue**
- The accept/reject is fine for SHO but looks too low for QHO
- ∆H is far too high.
| Av. acceptance rate : `~87%` | Av. acceptance rate : `~58%` |
| :-: | :-: |
| Measured av. change in `e…
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In estimators.moments_XXXY, the arrays X and Y are centered at different means (namely (1/w)_sx, (1/w)_sy) if remove_mean=True and symmetrize=False. Isn't that inconsistent? I think they should be cen…
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Specifically:
- sundials (see closed issues #29678, #29851): ODE/DAE solver often used in chemistry simulations
- cantera (see closed issue #29852): combustion thermodynamics & kinetics engine
- groma…
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Your case study represents a useful and interesting example of reproducibility in applied scientific research, and we value this contribution relating to ActivePages very much. The Narrative is extre…
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Thanks for squashing the bug I mentioned last week with "analysis_funcs". No problems there now.
New error. When I go to "General Conf" and click "Coalescent simulator?" checkbox I get:
Warning: …
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I'm attempting to compile the code. I get the following error:
---
```
gcc -pthread -shared -Wl,-z,relro build/temp.linux-x86_64-2.7/src/internal_born.o build/temp.linux-x86_64-2.7/src/framework_bo…