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`.
13 <TABLE BORDER=0 CELLMARGIN=0 CELLPADDING=0 CELLSPACING=0>
16 <TD COLSPAN="2" STYLE="text-align:right"> <A HREF="file-formats.html#pdb" onMouseOver="window.status='Protein Databank file'; return true">eiwit.pdb</A></TD>
17 <TD STYLE="text-align:right"><IMG SRC=../images/flow_leftrightdown.gif></TD>
24 <TD COLSPAN=2>Generate a GROMACS topology </TD>
26 <TD BGCOLOR=#777777 COLSPAN=3 STYLE="text-align:center"><A HREF=../programs/gmx-pdb2gmx.html onMouseOver="window.status='Convert PDB file to GROMAX coordinate file and topology'; return true"><B>gmx pdb2gmx</B></A></TD>
27 <TD><IMG SRC=../images/flow_vrule.gif></TD>
35 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif BORDER=0></TD>
37 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
44 <TD STYLE="text-align:center"><A HREF="file-formats.html#gro" onMouseOver="window.status='GROMACS coordinate file containing molecules from PDB file'; return true">conf.gro</A></TD>
46 <TD STYLE="text-align:center"> <A HREF="file-formats.html#top" onMouseOver="window.status='GROMACS ascii topology file'; return true">topol.top</A> </TD>
53 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif BORDER=0></TD>
55 <TD ROWSPAN=5 COLSPAN=1 STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif><BR><IMG SRC=../images/flow_vline.gif><BR><IMG SRC=../images/flow_vline.gif><BR><IMG SRC=../images/flow_vline.gif><BR><IMG SRC=../images/flow_down.gif></TD>
59 <TD COLSPAN=2>Enlarge the box</TD>
61 <TD STYLE="text-align:center" BGCOLOR=#777777><A HREF=../programs/gmx-editconf.html onMouseOver="window.status='Adjust boxsize and placement of molecule'; return true"><B>gmx editconf</B></A></TD>
63 <TD><IMG SRC=../images/flow_vrule.gif></TD>
70 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
78 <TD STYLE="text-align:center"> <A HREF="file-formats.html#gro" onMouseOver="window.status='GROMACS coordinate file with adjusted box etc.'; return true">conf.gro</A> </TD>
87 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif></TD>
92 <TD COLSPAN=2>Solvate protein</TD>
94 <TD COLSPAN=3 STYLE="text-align:center" BGCOLOR=#777777> <A HREF=../programs/gmx-solvate.html onMouseOver="window.status='Fill box with water (solvate molecule)'; return true"><B>gmx solvate</B></A> </TD>
95 <TD><IMG SRC=../images/flow_vrule.gif></TD>
102 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
104 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
111 <TD STYLE="text-align:center"><A HREF="file-formats.html#gro" onMouseOver="window.status='GROMACS coordinate file with water molecules added'; return true">conf.gro</A></TD>
113 <TD STYLE="text-align:center"> <A HREF="file-formats.html#top" onMouseOver="window.status='GROMACS ascii topology file with water molecules added'; return true">topol.top</A> </TD>
117 <TD COLSPAN=2 STYLE="text-align:right"><A HREF="file-formats.html#mdp" onMouseOver="window.status='Parameter file for grompp (controls all MD parameters)'; return true">grompp.mdp</A></TD>
118 <TD STYLE="text-align:right"> <IMG SRC=../images/flow_leftrightdown.gif></TD>
119 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif></TD>
121 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif></TD>
127 <TD COLSPAN=2>Generate mdrun input file</TD>
129 <TD COLSPAN=3 STYLE="text-align:center" BGCOLOR=#777777><A HREF=../programs/gmx-grompp.html onMouseOver="window.status='Process parameters, coordinates and topology and write binary topology'; return true"><B>gmx grompp</B></A></TD>
130 <TD><IMG SRC=../images/flow_vrule.gif></TD>
140 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
141 <TD ROWSPAN=3 STYLE="text-align:right"><IMG SRC=../images/flow_rightleftdown.gif></TD>
142 <TD STYLE="text-align:center;vertical-align:bottom">Continuation</TD>
148 <TD COLSPAN=3 STYLE="text-align:center"> <A HREF="file-formats.html#tpr" onMouseOver="window.status='Portable GROMACS binary run input file (contains all information to start MD run)'; return true">topol.tpr</A></TD>
149 <TD STYLE="text-align:center"><A HREF="file-formats.html#cpt" onMouseOver="window.status='Checkpoint file'; return true">state.cpt</A></TD>
157 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif></TD>
158 <TD ROWSPAN=2 STYLE="text-align:center">
159 <IMG SRC=../images/flow_vline.gif><BR>
160 <IMG SRC=../images/flow_leftup.gif></TD>
164 <TD COLSPAN=2>Run the simulation (EM or MD)</TD>
166 <TD COLSPAN=3 STYLE="text-align:center" BGCOLOR=#777777> <A HREF=../programs/gmx-mdrun.html onMouseOver="window.status='The moment you have all been waiting for! START YOUR MD RUN'; return true"><B>gmx mdrun</B></A> </TD>
174 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
176 <TD STYLE="text-align:center"><IMG SRC=../images/flow_vline.gif></TD>
183 <TD STYLE="text-align:center"> <A HREF="file-formats.html#xtc" onMouseOver="window.status='Portable compressed trajectory'; return true">traj.xtc</A> /
184 <A HREF="file-formats.html#trr" onMouseOver="window.status='Full precision portable trajectory'; return true">traj.trr</A> </TD>
186 <TD STYLE="text-align:center"> <A HREF="file-formats.html#edr" onMouseOver="window.status='Portable energy file'; return true">ener.edr</A> </TD>
193 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif></TD>
195 <TD STYLE="text-align:center"><IMG SRC=../images/flow_down.gif></TD>
199 <TD COLSPAN=2>Analysis</TD>
201 <TD STYLE="text-align:center" BGCOLOR=#777777><A HREF="../programs/bytopic.html" onMouseOver="window.status='Your favourite GROMACS analysis tool'; return true"><B>g_...</B></A><BR><A HREF=../programs/gmx-view.html onMouseOver="window.status='gmx view, the GROMACS trajectory viewer'; return true"><B>gmx view</B></A></TD>
203 <TD STYLE="text-align:center" BGCOLOR=#777777><A HREF=../programs/gmx-energy.html onMouseOver="window.status='Energy plots, averages and fluctuations'; return true"><B>gmx energy</B></A></TD>
204 <TD><IMG SRC=../images/flow_vrule.gif></TD>