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During the test of XTB Python API through ASE (as implemented in the [v6.3-pre.1](https://github.com/grimme-lab/xtb/releases/tag/v6.3-pre.1)) I encountered strange GFN2 calculator behavior.
in 10 …
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### xTB error termination when performing calculations on charged molecules using GFN-FF (xTB version 6.3.2).
**This works with GFN-X (X=0,1,2)**
#### xTB version:
xtb version 6.3.2 (954f15c) com…
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Stupid question, but can we not simply use numpy.random.binomial. Perhaps the issue is that we need the same random number generator in the C and Python code so that we can compare the outputs. If so,…
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**Describe the bug**
A particular xtb build won't read any geometry input.
**To Reproduce**
From the current master version (40a182bea8dedbadd090d5eec427e27eab34dd1e), I compiled as follows:
`…
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We doing acemd with plumed simulation (funnel metadynamics), and it's a very pitty that acemd does not support RTX20XX and acemd3 does not support plumed, is there any walkaround for this?
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**Is your feature request related to a problem? Please describe.**
xtb's metadynamics implementation is unique, and it would be great to be able to use it with other methods than dftb
**Describe t…
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The [Open Force Field Initiative](http://openforcefield.org) has been working with [MolSSI QCFractal team](https://qcarchive.molssi.org/) to integrate support for [openmmforcefields](https://github.co…
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I paste here the current bibliography. It looks like there is a problem in retrieving information. Perhaps the service has some band limitation?
```
[plumID:19.070]
[plumID:19.067]
[plumID:1…
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Dear OpenMM developers,
I wonder if it is possible to run an extended Lagrangian-based simulation with customCVForce, as the former is needed by extended ABF or extended metadynamics.
Currently…
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### Describe the bug
Not sue this is really a bug, you github leaves me no choice ;)
I ran xtb with default parameters (charge 0) on the input molecule here:
[out.sdf.zip](https://github.com/grim…