Page UDPGlcNAc

  • PDB Entry 1VGV contains a structure of UDP-GlcNAc-Epimerase with bound UDP-GalNAc (it rather looks like UDP-ManNAc?!)
  • given the coordinates of the bound UDP-GalNAc structure the simulation data of UDP-GlcNAc was analysed again
  • peptide trajectory c16.trr almost matched the bound UDP-GalNAc conformation
  • screening of the water data is currently carried out (calculation of dihedral RMSD)

Gromacs Commands

  • Add Box Coordinates to Coordinate File
    editconf_d -bt cubic -c -f 1.gro -o 1_box.gro -d 1.2
  • Solvate Created Box using AMBER TIP3 Water
    genbox_d -cp 1_box.gro -cs ffamber_tip3p.gro -o 1_box_em.gro -p
  • Prepare Generic Input File for Energy Minimization (Water only)
    grompp_d -f ../em.mdp -c 1_box_em.gro -p -o 1_em.tpr 
  • Add Ion
    genion_d -s 1_em.tpr -o 1_ion.gro -pname Mg -pq 2 -np 1 -g log
  • Reposition Ion
     ../scripts/ 1_ion.gro 35 > 1_ion_repl.gro
  • Prepare Generic Input File for Energy Minimization (Ion Added)
    grompp_d -f ../em_ion.mdp -c 1_ion.gro -p 1_ion.tpr
  • Run Energy Minimization for Ion File
    mdrun_d -s 1_ion.tpr -o 1_ion.trr -c 1_ion_min.gro  
  • Prepare Generic Input File For Production Run Ion
    grompp_d -f ../run.mdp -c 1_ion_min.gro -p -o ion_run.tpr
  • Start Production Simulation of Ion File (including equilibration phase)
    mdrun_d -v -s ion_run.tpr -o 1_ion_run.trr -c run.gro
  • Start Production Simulation of Water File (including equilibration phase)

Topic revision: r6 - 15 Jun 2012, AntoniaMey
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