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I received lots of duplicate reactions from the output.html file. The kinetic data is the same but some of them have different flux pairs. There are 24 out of 65 duplicate reactions in the Surface_Ab…
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I have been trying to calculate the total volume of hollow single-wall carbon nanotubes with RDKit.
I am using two that have lengths ~7Ang and ~20Ang.
When I embed the molecule and use:
AllChem.C…
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So I am running the simulation in NVE ensemble. For few picoseconds the simulation is running fine but after that
it gives the warning " Warning, system moved too much since last neighbor list update…
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## Describe the missing feature
The current Qubit class in the chip module is not suitable for a Rydberg Atom simulation.
In particular, I am interested in the position of a qubit in a lattice and …
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Hi
I used your script to get parameters for some small molecules. But when i run these simulations on gromacs I get lot of LINCS warning for these simulations for timestep greater than 10 femtosecond…
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Need to add more equations of state in the same format as SRK, should inherit from EquationOfState base class.
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Currently, if we run `ts-auto-guard my-file.ts` and `my-file.ts` is not found, ts-auto-guard outputs `Done!`.
It would be nice to display that the file has not been found.
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## Fact
1. 一部の atomic pair でCURPの計算ができていない or できているが出力時に問題がある
## Tested environment
- CURP v1.3.1
- CURP v2
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I do not have the credentials for the Heroku app. I'm admittedly confused why it is necessary to upload data to the app (edit: i.e. if it is record-keeping only or functional in some way).
```
(op…
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when i run below line in jupyter notebook
run ./scripts/molecular_mechanics/mm.py ./geom/prm/co.prm
i get the following errors
ValueError Traceback (most recent cal…