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Dear developers,
It has been stated that elastool is able to calculate the mechanical properties of nanoribbons. I don't understand that in order to perform calculations in `elastool.in` file, we h…
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Hello.
I have a question about the usage of nanotube-generated HLS modules.
I'd like to know what I should connect to the input and output of the AXI-Stream chain.
### What you are trying to do.
…
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The command
http://feed.labs.orcid-eu.org/0000-0001-5936-339X.json
produces an internal server error. The ID is however legitimate, i.e.
http://orcid.org/0000-0001-5936-339X
produces the expecte…
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Hi,
I have a few questions on spin polarized calculations in Cyclix:
1. I was going through the Cyclix code and could not find a routine for calculating atomic magnetization but the code prints …
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Sometimes (I've not found the conditions yet), the knot detection is not working.
When I look at the python console, the script stopped working.
This is the log:
```log
C:\Users\luise\.con…
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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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### PROPOSAL
Replace
```
boundary_conditions::SVector{D, BoundaryCondition}
```
with one of
```
# option 1 (strong preference for this)
pbc::NTuple{D, Bool}
# option 2
struct PBC{D}
…
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Including for refueling, which right now is free.
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Spinoff discussion from https://github.com/openmm/openmm/issues/3924
This issue is to discuss whether we can port the AIREBO force field from LAMMPS (https://arxiv.org/pdf/1810.07026.pdf) and the f…