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.
설치 후 터미널에서 다음 명령을 실행하여 이 스킬을 사용할 수 있습니다:
skills use mdanalysis-trajectory