Re: [AMBER-Developers] ig = -1

From: Gustavo Seabra <>
Date: Tue, 13 Apr 2010 11:12:03 -0300

On Tue, Apr 13, 2010 at 10:42 AM, Adrian Roitberg wrote:
> Dear all,
> 1. It would make it impossible to reproduce data exactly (let's say for
> debugging) unless the user sets him/herself the seed by hand.

I imagine we could just instruct users to add some fixed ig *only*
during the debugging process. Maybe there could be a note in the
manual about that?

> 2. The test cases MUST have a seed set by hand, otherwise they would never
> pass.
> These are no problems in general, unless the users copy and paste test cases
> and adapt them to their own needs. We do this a lot. When I need to run a
> new feature I am not familiar with, I look at the test cases, learn from
> them and change what I need to change. If the test cases have a fix ig value
> and users do not change it, then we are back to square one.

Here I have a suggestion, but I'm not sure how portable that is. I
have notice that, at least in the systems I have worked with, the
namelist allows comments in fortran format. So, a line like that would
be allowed:


and the user would be well advised. Is there anyone here with a system
for which that would *not* work? A simple sed script should be enough
to add such line to the test cases.


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Received on Tue Apr 13 2010 - 07:30:04 PDT
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