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…

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