[gmx-users] Reading XTC files from fortran90

[Jones de Andrade]

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 <Mark.Abraham at anu.edu.au> 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
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