Hi Mark. 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)
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? But, still, where could I then easilly get the box type and sizes, as well as simulation times? Thanks a lot for all the help, and sorry for this punctual hurry here. Sincerally yours, Jones On 9/30/07, Mark Abraham <[EMAIL PROTECTED]> wrote: > > David van der Spoel wrote: > > > the box is in the xtc file, if you need the atom names a corresponding > > pdb or gro file should do the trick. don't try to read tpr files or > > gmxdumps of it, that's a complete waste of time. you can e.g. use > > editconf to dump a pdb file with charges in the b-factor fields. > > Yes, I now see that editconf has that ability, and Jones can fill in the > masses himself, so he doesn't need to parse the .tpr at all. > > > And indeed, using fortran will make your life quite miserable for these > > kind of things. > > :-) > > Mark > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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