AMBER Archive (2004)

Subject: Re: AMBER: convert restart to mdcrd?

From: Teletchéa Stéphane (steletch_at_biomedicale.univ-paris5.fr)
Date: Mon Feb 02 2004 - 10:17:30 CST

Le lun 02/02/2004 à 15:39, Karin Schleinkofer a écrit :
> Dear all!
>
> Unfortunately I lost my mdcrd file.
> Is it possible to recover/convert the mdcrd from the restart file?
>
> Thanks very much
> Karin

If you have saved as often rst files and mdcrd (every ps for example),
it is possible : ptraj will help you for that (or carnal if i remember
well).
If not, you will not get as many information as the mdcrd file if you
have saved it less often.

If you just have saved it every 25ps for instance, your mdcrd will be 25
times smaller for the same duration (1 over 25 instead of a 'classical'
snapshot per ps).

Last, if you have lost only the last mdcrd, you can recalculate it via
the previous restart file you have.

Stef 

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