New answers tagged computational-chemistry
1
vote
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:
...
2
votes
Accepted
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 ...
- 839
1
vote
Accepted
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
...
- 30.1k
2
votes
Accepted
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:
...
- 20.8k
Top 50 recent answers are included