[gmx-users] Reading XTC files from fortran90

[Mark Abraham]

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