Re: AMBER: restraint value: written but none specified

From: Chris Moth <>
Date: Fri, 20 Apr 2007 16:16:52 -0500

Ben Sattelle wrote:
> Dear list,
> output includes a restraint value although none were specified (ntr=0),
> `EAMBER (non-restraint)` and `RESTRAINT` values have not been written to output
> for previous runs using this input, any feedback on possible reasons for this
> gratefully recieved. Best wishes, Ben.
Did you check that the input values echoed in your output file are
identical to those in prior output files? You might clip out the
opening section of a "good" and "bad" output file, where the input
options are listed, and run diff on these excerpts.

I suspect you may find a change in the opening of the output files that
will explain the trouble - and the inputs will not be what what you
thought they were, after all.

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Received on Sun Apr 22 2007 - 06:07:49 PDT
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