AMBER Archive (2002)

Subject: RE: Overwrite files

From: Yong Duan (yduan_at_udel.edu)
Date: Thu Dec 05 2002 - 20:41:37 CST

This is probably an OS issue, rather than an issue specific to AMBER.

yong
*************
-----Original Message-----
From: Long Hai [mailto:longhai_at_chem.northwestern.edu]
Sent: Thursday, December 05, 2002 4:34 PM
To: Joffre Heredia
Cc: amber_at_heimdal.compchem.ucsf.edu
Subject: Re: Overwrite files

Same thing happens to the MD runs as well. But you still can know how
many steps you have run by looking at the mdinfo file.

On Thu, 5 Dec 2002, Joffre Heredia wrote:

>
> Dear Amber users,
>
> We've noticed that the use of -O option in sander doesn't overwrite
> mdout file properly. The old mdout file is not deleted at the
> beggining of the new calculation. The information is written on the
> file while being produced but leaving the old information untouched.
> For instance, if the old mdout file contains 400 steps of
> minimization, the first 100 steps of the new calculation will
> overwrite the file up to 100 steps but leaving the rest of the file
> (200 to 400) of the old mdout file and so on...
>
> Has anybody noticed this before?
>
> -------------------------------------------------------------
> Joffre Heredia Rodrigo Tel: (34)-93-5813812
> Laboratory of Computational Medicine Fax: (34)-93-5812344
> Biostatistic Dept.
> UAB School of Medicine. Bellaterra Joffre.Heredia_at_uab.es
> 08193-Barcelona (SPAIN)
> -------------------------------------------------------------
>
>