Re: [AMBER-Developers] namelist

From: Robert Duke <>
Date: Wed, 17 Mar 2010 17:54:27 -0400

Hi Carlos,
Well, I have not looked into this recently, but in the past I determined
that all you could do was set an improbable value, read, and see if it
changed. If you REALLY wanted to know, you would have to do this twice,
with two improbable values. I guess it is possible that fortran 2003 has a
spec that would cover this, but I would not bet on it; I don't currently
have any specs past 1995. This IS a really stupid feature of fortran, at
least through 1995, but it is not like it is the only stupid feature of
fortran :-) I would be overjoyed if someone with experience with 2003 could
say wrong, wrong, wrong. Scott? Joe Krahn? We could write our own code,
but it would involve parsing namelists I would think...
Regards - Bob
----- Original Message -----
From: "Carlos Simmerling" <>
To: "AMBER Developers Mailing List" <>
Sent: Wednesday, March 17, 2010 5:09 PM
Subject: [AMBER-Developers] namelist

> does anyone know if there is a way to know if a user specified a variable
> in
> the mdin namelist? I'm wondering about making it bullet proof- make sure a
> user doesn't set something that they should not. I know I could set a
> dummy
> value, and if it's not the dummy I could take action, but there are a lot
> of
> variables that would need this and it would make the code more
> complicated.
> Is there a simple way? or should I assume that if I say in the manual that
> a
> variable is ignored unless you run a certain type of calculation, that
> it's
> ok to silently ignore a user's request to change the value?
> carlos
> _______________________________________________
> AMBER-Developers mailing list

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Received on Wed Mar 17 2010 - 15:00:04 PDT
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