mdanalysis-trajectory
Python library for analyzing molecular dynamics (MD) trajectories from GROMACS, AMBER, NAMD, CHARMM, and LAMMPS. Reads topology and trajectory files into Universe objects; supports RMSD, RMSF, radius of gyration, contact maps, hydrogen bond analysis, PCA, and custom distance/angle calculations across millions of frames. Use for structural analysis after MD simulations; use OpenMM or GROMACS directly for running simulations.
Installation and usage
Python library for analyzing molecular dynamics (MD) trajectories from GROMACS, AMBER, NAMD, CHARMM, and LAMMPS. Reads topology and trajectory files into Universe objects; supports RMSD, RMSF, radius of gyration, contact maps, hydrogen bond analysis, PCA, and custom distance/angle calculations across millions of frames. Use for structural analysis after MD simulations; use OpenMM or GROMACS directly for running simulations.
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use mdanalysis-trajectory