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Dear all,
I've performed molecular dynamics simulations, after a few ps the dynamics stopped for timewall, how can I restart the dynamics simulation? Do you have any restart inputs or procedure?
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**Submitting author:** @PavelStishenko (Pavel Stishenko)
**Repository:** https://gitlab.com/pvst/asi
**Branch with paper.md** (empty if default branch): master
**Version:** v1.0
**Editor:** @rkurchin
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**Is your feature request related to a problem? Please describe.**
Many thanks @awvwgk for implementing the GFN2-xTB and GFN1-xTB Hamiltonian. I wonder if there is any plan for the GFN-FF? Or it is i…
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Hello,
I have a segmentation fault occurring for systems with a large number of atoms (>1000). This issue occurs for both dftb 3ob and gfn2-xtb and seems related to the d3 and d4 corrections as ind…
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Hi,
Using the [Accessing nested tables](https://toml-f.readthedocs.io/en/latest/how-to/table/#accessing-nested-tables) tutorial as a base, I'm trying to understand how call get_value child variable w…
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I just started to play with DFTB+, last stable version installed with anaconda on a CENTOS 7 dell R640 computer (48core, 392GB RAM)
I try to play with a 20Ang box of 266 water with a small organic …
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**Describe the bug**
Many thanks for implementing the xTB Hamiltonian in dftb+ @awvwgk
So I would like to rerun the recipes/moleculardynamics/md/dftb_in.hsd with GFN2-xTB Hamiltonian.
from https:…
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I'm using the ASE interface with the `native.TightBinding` potential, and querying stresses from the `ase.Atoms` object leads to the following `RuntimeError`:
```
RuntimeError: Traceback (most recen…
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Hi,
This issue is about writing output files of DFTB+ 19.1 static calculation. I am trying to run a DFTB+ NEB calculation based on ASE NEB (https://wiki.fysik.dtu.dk/ase/ase/neb.html).
As we kn…
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I'm getting some errors with `planemo shed_lint` when checking certain URLs, both in CI and local testing.
Example from [this CI run](https://github.com/muon-spectroscopy-computational-project/muo…