Hi Mark.<br><br>Wait a second, you mean that editconf would allow me to have both charges and masses on a .pdb file directly from command line (having other matters asking for my presence absolutelly now, so please forgive me if this message becomes somehow strange)
<br><br>So, I would have atom names, number of molecules types, number of molecules of each type, number of atoms of each molecule type, coordinates, charges and masses on a .pdb file, correct?<br><br>But, still, where could I then easilly get the box type and sizes, as well as simulation times?
<br><br>Thanks a lot for all the help, and sorry for this punctual hurry here.<br><br>Sincerally yours,<br><br>Jones<br><br><div><span class="gmail_quote">On 9/30/07, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">
Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">David van der Spoel wrote:<br><br>> the box is in the xtc file, if you need the atom names a corresponding
<br>> pdb or gro file should do the trick. don't try to read tpr files or<br>> gmxdumps of it, that's a complete waste of time. you can e.g. use<br>> editconf to dump a pdb file with charges in the b-factor fields.
<br><br>Yes, I now see that editconf has that ability, and Jones can fill in the<br>masses himself, so he doesn't need to parse the .tpr at all.<br><br>> And indeed, using fortran will make your life quite miserable for these
<br>> kind of things.<br><br>:-)<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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