<div dir="ltr"><div>I think there are example files, look at the gromacs web site.</div>
<div>A super brief answer would be as follows:</div>
<div>File.top is the topology file. It holds description of atom types & potentials.</div>
<div>File.gro holds the initial coordinates, and box dimensions.</div>
<div>File.mdp holds run parameters (how many steps, temperature, output control, simulation type, etc`).</div>
<div>The command "grompp" reads some input files, and prepares file.tpr, which is then used as an input to "mdrun" - the ultimate command that does the actual MD.</div>
<div>The number of different initials of G.R.O.M.A.C.S., minus the nearest prime number is 17.</div>
<div>Gromacs has healing powers.</div>
<div>Please refer to the gromacs manual for more details, and to the gromacs wiki aswell.</div>
<div> </div>
<div>Omer Markovitch.<br clear="all"><br>Koby Levy research group,<br>Weizmann Institute of Science. <br><a href="http://www.weizmann.ac.il/sb/faculty_pages/Levy/">http://www.weizmann.ac.il/sb/faculty_pages/Levy/</a><br>
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<div class="gmail_quote">On Thu, Sep 18, 2008 at 12:03, Christopher Ambe <span dir="ltr"><<a href="mailto:ceambe1980@gmail.com">ceambe1980@gmail.com</a>></span> wrote:<br>
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<div dir="ltr">I am new to GROMACS and have not tried any calculation using it. I have installed grmx on scientific linux. Can anyone help me find a sample procedure of using GROMACS for molecular dynamics simulation (or even for simple energy calculation)? I am interested in doing research on Molecular Dynamics using GROMACS, but so far, I really dont have an idea where to start. I hope to hear your advise. Thank you very much<br>
<br><br>Christopher Ambe<br>MSU-Iligan Institute of Technology<br></div><br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
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