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**Describe the bug**
Running a quantum cluster growth calculation terminates with what appears to be a an issue reading structures.
**To Reproduce**
`crest solute.xyz --qcg solvent.xyz --nsolv 10…
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Hey,
I wanted to optimize the photoactive yellow protein (PYP) using xtb and I observed a drastic difference in how the SCC runs when using tblite or xtb as calculators (both times I compiled the c…
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so I am trying to install eongit master branch in Mac with m1 chip.
- environment is the same by typing `micromamba create -f environment.yml` and activate it.
- then installation syntax is li…
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Building xtb with GPU support fails right at the start with meson
Is there a hint?
On a related issue. Would it be also possible to provide a statically linked GPU enabled binary of xtb, like it …
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Dear XTB Team,
First of all, thank you for this great software, which I can enjoy even as an experimental chemist.
I frequently use Minimum Hopping, as it is sometimes superior to CREST. However…
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**Describe the bug**
xtb version 6.7.1 (d42779f) with cpcm-x has small, but significant, energy differences (0.0001 Hartree in the attached example) with respect to rotation of a simple molecule. The…
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Hello,
I am trying to generate conformations for a cyclic peptide using crest v3.0.1, precompiled binary, commit (1782d7d), xtb version 6.6.1. I get an error when using this command `crest xtbtop…
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Hello,
I would like to perform a geometry optimization with crest with charge and solvent. I use this command:
`crest geom.xyz --gfn2 --alpb acetonitrile --chrg 2 --T 8 --opt > $JOBOUT 2>&1
`
…
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I am hoping to update xtb in Fedora, but it seems the package has developed an array of new dependencies.
I have already packaged the new dependencies mstore, multicharge, and dftd4, but now I realiz…
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Hello, trying to update 100 custom entities. Got this error
It works only at this configuration:
![image]…