Appendix of multiSMD Tool: Technical Details, Case Studies, and Cost Calculations
Technical Implementation Details The multiSMD program structure consists of two main programs: multismd_namd.py: Generates SMD input files for NAMD multismd_gromacs.py: Generates SMD input files for GROMACS The workflow of both programs is the same: read the PDB structure, parse the atomic coordinates of the protein complex, and calculate the traction…