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Troubleshooting an AutoDock Vina error on Chimera: “Could not find an atomic number for Hn Hn”

I have the same error for thyroxine (T44.mol2). Definitely two hydrogens on the amine nitrogen. From the mol2 file: ...
Bruce Milthorpe's user avatar
2 votes

SMARTS: recursive search

[C$(CCa)] means that you are looking for a carbon and the found carbon is bonded to a carbon that is bonded to an aromatic atom. The recursive part starts always ...
rapelpy's user avatar
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1 vote

How to compute solvent reorganization energy in Marcus' non-equilibrium approach?

In SI units then conversion. see Harrison et al Chemical Physics 116 (1987) 429-448 for equations ...
porphyrin's user avatar
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2 votes

What is in the output of VeloxChem python based program?

Based on the output you can search the source code, which leads to, function _MolecularOrbitals_print_coefficients: ...
Buck Thorn's user avatar
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