Pick a tool to build, validate, or convert your input structures.
Generate QC inputs with presets for method, basis, and solvents.
Estimate likely charge and multiplicity from electron count heuristics.
Flag suspicious bond lengths or coordination issues.
Convert xyz/pdb/mol/mol2 with preview and download.
Quick cards explaining popular methods, basis sets, and job types.
Generate plumed.dat templates for WT-MetaD presets.
Build umbrella.mdp templates and windows CSV.
AutoDock Vina docking with interactive box selection.