VMD-L Mailing List

From: Teletchéa Stéphane (steletch_at_biomedicale.univ-paris5.fr)
Date: Thu Jul 31 2003 - 15:44:32 CDT

Le jeu 31/07/2003 à 21:22, caldwell_at_heimdal.compchem.ucsf.edu a écrit :
> Please be aware that Amber has two coordinate file formats:
>
> inpcrd/restrt is the single structure file that contains the
> high resolution coordinates. It is used to start/restart
> minimization/dynamics runs in conjuction with prmtop.
>
> mdcrd is the multiple structure (lower resolution) trajectory file.
>
> They are NOT interchangeable.
>
> VMD reads only mdcrd files. If you want to look at a single
> structure from your inpcrd/restrt file then convert it to
> a pdb file with one of the utilities included in Amber.
>
> jim

I do not totally agree on your point.
It is possible to read both formats in vmd : mdcrd natively (i.e. using
crd selector) and inputcrd when the first line is removed, like this it
can be parsed by vmd as an mdcrd, although it is not.
For the rst file, it is more complicated since there are also velocities
and in that case vmd's reader doesn't simply read it coherently.

Stéphane 

-- 
Teletchéa Stéphane <steletch_at_biomedicale.univ-paris5.fr>