AMBER Archive (2007)

Subject: Re: AMBER: restraint value: written but none specified

From: Chris Moth (chris.moth_at_vanderbilt.edu)
Date: Fri Apr 20 2007 - 16:16:52 CDT

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.

C
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