Re: [AMBER-Developers] ntb vs ifbox?

From: Jason Swails <>
Date: Sun, 4 Dec 2011 17:17:18 -0500

On Sun, Dec 4, 2011 at 2:46 PM, Yong Duan <> wrote:

> Shall we force NTB>0 when IFBOX>0? There might be value of having two PBC
> controls for the developers. But for regular users and the community at
> large, this probably causes a lot more problems than creating convenience.

I don't think we should, since there may be instances in which people don't
want to run a periodic simulation. Also, how do we know what value of ntb
to set? (constant pressure? constant volume?)

I could imagine printing out a warning in the output file or something, but
I don't think we should change that behavior.

All the best,

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER-Developers mailing list
Received on Sun Dec 04 2011 - 14:30:04 PST
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