AMBER Archive (2004)

Subject: Re: AMBER: convert restart to mdcrd?

From: Dr. Yong Duan (yduan_at_albert.chem.udel.edu)
Date: Mon Feb 02 2004 - 11:27:41 CST

I perhaps misunderstood the original question. I thought Karin wanted to
convert single restart file to series of coordinates in mdcrd format.
Conversion to mdcrd format was not really the issue (I thought). Anyway,
if Karin has a bunch of restart files and want to convert them to mdcrd
format, it can be done by ptraj, as suggested by Vlad.

yong

On Mon, 2 Feb 2004, Vlad Cojocaru wrote:

> Are you sure that ptraj cannot do that? As far as I know it can. But I
> might be wrong also since I have never such problems. At least in the
> documentation of ptraj it states that it takes .rst files as input.
> Correct me if I am wrong...
> Vlad
>
> Dr. Yong Duan wrote:
>
> >Karin,
> >
> >That's quite unfortunate.
> >mdcrd contains many snapshots and there is no way that can be recreated
> >from restart file. I am afraid you need to rerun the simulation.
> >
> >Good luck!
> >
> >yong
> >
> >On Mon, 2 Feb 2004, Karin Schleinkofer wrote:
> >
> >
> >
> >>Dear all!
> >>
> >>Unfortunately I lost my mdcrd file.
> >>Is it possible to recover/convert the mdcrd from the restart file?
> >>
> >>Thanks very much
> >>Karin
> >>
> >>
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