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
