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Hello!
I tried to optimize the linear molecule (three atomic molecule). But I found this error message:
ERROR: EXCEPTION RAISED: dsyev/pdsyevd failed in Matrix.
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I tried to use th…
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Hi everyone,
In the very last geometry optimization, which is provided with vtight convergence creep by default, none of the 19 or (in the case of another molecule 129) were successfully optimized. N…
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**Description**
Please describe what you are trying to do, what you have done so far, and what you could use help with.
I am attempting to use bespokefit to parametrize the torsions for a molecu…
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I have some "flexible" molecules obtained from crystal structures or DFT calculations, and I want to use aISS to generate aggregate structures for them. When directly using the default aISS process, I…
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**Describe the solution you'd like**
need to show the energy of a molecule from optimization. I use this in teaching undergraduate chemistry students organic molecule energy minimization. Used to c…
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I am running openff-bespoke job for custom torsion fitting. Most of molecules completed pretty quickly but this particular molecule takes very long time in ForceBalance.py. Since optimization config f…
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Hi,
I have found that when running geometry optimization of molecules with double letter elements `Cl`, `Br`, `Si` etc, the XTB parser skipps them when parsing atomcoords.
Step to reproduce
c…
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I've recently worked with CP2K, and its optimizer is far from being stellar. AFAIU, they use fractional coordinates (XYZ projected onto lattice vectors) which is clearly suboptimal for crystals compos…
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### Model Name
ADMET Properties Optimization
### Model Description
OptADMET optimizes the input molecule based on 32 ADME parameters. It has been built based on matched molecular pairs analys…
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Hi,
I have a molecule that has Gallium ion approaching the surface of an aromatic ring. There are 3 in the structure. I want to perform UV excitation on them to get an initial wavelength but runnin…