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Grinn software: Calculate residue wise contribution from Gromacs MD

  • Writer: Mohd Athar
    Mohd Athar
  • May 8, 2021
  • 1 min read

copy all .itp and .mdp files to one folder. You can extract last 5-2 ns frames in .xtc file (via following commands) and ran the analysis.


<<<<<EXTRACT PARTICULAR FRAMES IN BETWEEN>>>>>>

gmx_mpi trjconv -s md_0_1.tpr -f md_0_1_noPBC.xtc -o md_0_1_noPBC1-40ns.xtc -pbc mol -ur compact -b 10000 -e 40000 -dt 100


<<<<<TO CHANGE NO. OF FRAMES>>>>>>

gmx_mpi trjconv -s md_0_1.tpr -f md_0_1_noPBC20-50ns.xtc -o md_0_1_noPBC20-50ns_10000.xtc -pbc mol -ur compact -dt 10000




ree

 
 
 

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