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Hello
I was reading the paper recently published on RMG 3.0 and I noticed the model can be run for a temperature range instead of a single temperature. To give you a bit of context, I'm modelling n-D…
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Hello, I have created a new question according to your suggestion. Could I bother you help me for the following questions. Thanks a lot. Wish you a good day.
**a…
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**Problem description**
Cantera version 2.6.0 install failed. Note I worked around this by building and installing the development version from source so this issue can be closed at your convenien…
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RMG-Py/rmgpy/qm/qmdata.py Line 85 gives a DeprecationWarning:
```
DeprecationWarning: invalid escape sequence \s
string = re.sub('\s+', ' ', string)
```
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Hi,
I am using RMG 2.2.1 version on python interface.
I generated a mechanism of ethanol using GriMech, BurkeH2O2inN2 and Aramco2.0 as my kinetic library.
The mechanism works very well in calc…
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**Problem description**
Cannot build cantera from source on Power PC 9 architecture using either conda or cantera's submodules. Getting either an undefined symbol from a linked library, or a segmen…
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Newb here, so maybe I'm misunderstanding something, but with nitrogen gas, I'm having trouble getting certain properties:
```
N2 = Chemical("nitrogen", 298, 104000.0)
(Pdb) N2.k
0.02760062516477…
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### Topic
General area which your question is related to.
- [ ] Installation of RMG
- [x] Running an RMG job
- [ ] Using RMG API
- [ ] Arkane (formerly CanTherm)
- [ ] Dependencies
- [x] …
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Good Day, LAMMPS developers,
Could you please take a look at the unexpected behavior described below?
**Summary**
Simulations incorporating fix electrode/conp sometimes crash.
**LAMMPS Ver…
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- Describe the issue or question:
I recently updated the whole FragPipe workflow ( all tools updated for V21.0, 8jan 2024).
Standaard DDA search runs repeatedly into error message after PeptideProp…