4 This is a flow chart of a typical GROMACS MD run of a protein
6 A more detailed example is available in :doc:`getting-started`.
7 Several steps of energy minimization may be necessary,
8 these consist of cycles: :ref:`gmx grompp` -> :ref:`gmx mdrun`.
10 .. URL="file-formats.html#pdb"
11 .. ../programs/gmx-pdb2gmx.html
13 .. digraph:: flowchart
15 node [ shape=box, width=1.5 ]
19 tooltip="Protein Databank file"
20 URL="file-formats.html#pdb"
21 shape=none, width=0, height=0, margin=0
25 label="Generate a GROMACS topology\ngmx pdb2gmx"
26 tooltip="Convert PDB file to GROMACS coordinate file and topology"
27 URL="../programs/gmx-pdb2gmx.html"
32 input_pdb -> pdb2gmx [ headport=e ]
35 label="Enlarge the box\ngmx editconf"
36 tooltip="Adjust box size and placement of molecule"
37 URL="../programs/gmx-editconf.html"
42 labeltooltip="GROMACS coordinate file containing molecules from PDB file"
43 URL="file-formats.html#gro"
47 label="Solvate protein\ngmx solvate"
48 tooltip="Fill box with water (solvate molecule)"
49 URL="../programs/gmx-solvate.html"
56 labeltooltip="GROMACS ascii topology file"
57 URL="file-formats.html#top"
61 labeltooltip="GROMACS coordinate file with adjusted box etc."
62 URL="file-formats.html#gro"
67 tooltip="Parameter file from grompp (controls all MD parameters)"
68 URL="file-formats.html#mdp"
69 shape=none, width=0, height=0, margin=0
73 label="Generate mdrun input file\ngmx grompp"
74 tooltip="Process parameters, coordinates and topology and write binary topology"
75 URL="../programs/gmx-grompp.html"
80 input_pdb -> input_mdp [ style=invis, minlen=3 ]
82 input_mdp -> grompp [ headport=e, weight=0 ]
85 labeltooltip="GROMACS coordinate file with water molecules added"
86 URL="file-formats.html#gro"
90 labeltooltip="GROMACS ascii topology file with water molecules added"
91 URL="file-formats.html#top"
95 label="Run the simulation (EM or MD)\ngmx mdrun"
96 tooltip="The moment you have all been waiting for! START YOUR MD RUN"
97 URL="../programs/gmx-mdrun.html"
104 labeltooltip="Portable GROMACS binary run input file (contains all information to start MD run)"
105 URL="file-formats.html#tpr"
108 label="Continuation\nstate.cpt"
109 labeltooltip="Checkpoint file"
110 URL="file-formats.html#cpt"
114 label="Analysis\ngmx ...\ngmx view"
115 tooltip="Your favourite GROMACS analysis tool"
116 URL="../programs/bytopic.html"
120 label="traj.xtc / traj.trr"
121 labeltooltip="Portable compressed trajectory / full precision portable trajectory"
122 URL="file-formats.html#xtc"
126 label="Analysis\ngmx energy"
127 tooltip="Energy plots, averages and fluctuations"
128 URL="../programs/gmx-energy.html"
133 labeltooltip="Portable energy file"
134 URL="file-formats.html#edr"