AMBER Archive (2007)

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

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 20 2007 - 16:15:05 CDT

On Fri, Apr 20, 2007, Ben Sattelle wrote:
>
> output includes a restraint value although none were specified (ntr=0),

Assuming you have no "nmr" restraints, or "targetted" restraints,
this indeed looks odd.

>
> `EAMBER (non-restraint)` and `RESTRAINT` values have not been written
> for previous runs using this input

Can you find out what changed between "this run" and "previous runs"?
Is the non-zero restraint printed at all steps, or only at step 10000?

RESTRAINT should always be printed, although the value might be zero.
"non-restraint" is only printed when RESTRAINT is non-zero, so that part makes
sense.

You may have to play around with different input combinations to see what
is going on. Also, let us know what version of Amber you are using.

....good luck...dac

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