AMBER Archive (2005)

Subject: Re: AMBER: Amber7 nmropt

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 16 2005 - 15:53:19 CST

On Wed, Feb 16, 2005, Markus W. Germann wrote:

> By accident, I left nmropt=1 for an Amber 7 run, subsequently I rerun
> this with nmropt=2 (as per manual)
> The data from both runs are identical and both contain alignment
> restraints.

The alignment and chemical shift restraints are always included, as long
as the correponsding restraint files have been defined. See lines
482-484 of force.f (in Amber 7). Hence, alignment constraints are not
influenced by the value of nmropt (as you found).

This is consistent with the description in Section 5.12 of the manual,
but is not quite consistent with the description of the "nmropt" variable.

I'll make a note to update the manual. Thanks for the report.

...dac
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