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GROMACS to Blender script, and maybe more in the future

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Octocat-spinner-32-eaf2f5

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Octocat-spinner-32 README.md
Octocat-spinner-32 gmx2blend.py
Octocat-spinner-32 import_ipo.py
Octocat-spinner-32 proteindb.py
README.md

Instructions:

  • Copy proteindb.py to ~/.blender/scripts
  • Create a directory for per-frame pdb files and name it the same as the structure (e.g. "c60")
  • Each per-frame pdb file should be named with the frame number and ".pdb" extension. e.g. "1.pdb" through "999.pdb" and placed in the "c60" directory
  • Run the script, choose your structure file (e.g. "c60.pdb")
  • Advancing the frames will animate the structure
  • To create the pdb frames from GROMACS, use the trjconv program:

     trjconv -s <structure> -f traj.trr -o .pdb -sep
    
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