Re: [AMBER-Developers] ntb vs ifbox?

From: case <case.biomaps.rutgers.edu>
Date: Sun, 4 Dec 2011 21:13:28 -0500

On Sun, Dec 04, 2011, Yong Duan wrote:
>
> It's so easy to mess up now. If one accidentally sets wrong ntp, you'd
> have to restart.

Did you mean "ntb" here? I don't know how to prevent people from having
to set the correct value for ntp.

I think the "ntb" variable is redundant, since its proper value can be
determined by examining IFBOX and ntp. Keeping in mind backwards
compatability the best approach I see is this:

1. Calculate ntb from IFBOX and ntp;
2. Exit with an error message if the user's input ntb is different from
   that calculated.
3. Update as many of the example scripts and tutorials as we can to avoid
   using ntb at all.

This means that correct values of ntb (unlike correct values of scnb/scee)
are permitted but not required, in order to prevent lots of older scripts
from breaking.

[This may be what Yong and Jason are advocating already.....]

...dac


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Received on Sun Dec 04 2011 - 18:30:02 PST
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