Re: AMBER: problem in writing

From: David A. Case <>
Date: Mon, 7 Feb 2005 15:22:05 -0800

On Mon, Feb 07, 2005, Gustavo Pierdominici Sottile wrote:

> The problem I have is that when using SANDER the .out file is allways
> empty.

This is indeed unusual. Even if there are errors, you should get something
in the output file, such as a "banner" indicating that this is Sander, version
8, and so on. Are you sure that nothing is sent to standard error?

> the file looks like this:
> &cntrl
> imin=0, irest=0, ntx=1, tempi=0.0,
> ntt=3, temp0=4.0, tautp=0.4,
> ntp=0, taup=2.0, nrespa=1,
> nstlim=40000, dt=0.001,
> ntwe=100, ntwx=100, ntpr=100,
> &end

Be sure there is a "title" card before the &cntrl namelist. The title can
be blank, but it must be there.


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Received on Mon Feb 07 2005 - 23:53:00 PST
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