This category contains 6 nodes.
Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation.
Calculate charges by fitting Electrostatic Potential Charges (ESP) to atom centers.
Minimize molecules using Quantum Mechanics
Calculate NMR shielding constants by running a Jaguar single point energy calculation with the NMR option turned on (keyword nmr=1).
Calculate the energy of a molecule using Quantum Mechanics
Set up and run a semiempirical calculation on one or more structures using the MOPAC code
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