Параметризация молекул для молдинамики

★ 7.5 · general

antechamber is a Claude Code skill that runs AmberTools antechamber to parameterize force fields for small molecules. It assigns GAFF/GAFF2 atom types, computes AM1-BCC or RESP partial charges, checks for missing parameters with parmchk2, and assembles topology (prmtop/inpcrd) files using tleap. Two workflows are covered: fast AM1-BCC parameterization and higher-quality RESP charges derived from a Gaussian ESP calculation (pop=mk iop(6/33=2)); optional TIP3P explicit solvation is also included. AmberTools must be installed via conda-forge with antechamber, parmchk2, and tleap available in PATH. The skill is intended for computational chemists preparing ligands for classical MD simulations in AMBER or LAMMPS.