New answers tagged computational-chemistry
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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:
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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 ...
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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
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What is in the output of VeloxChem python based program?
Based on the output you can search the source code, which leads to molecularorbitals.py, function _MolecularOrbitals_print_coefficients:
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