AMBER Archive (2009)

Subject: Re: [AMBER] make test.serial.QMMM

From: Seth Hayik (hayik_at_ufl.edu)
Date: Wed Apr 01 2009 - 12:26:21 CDT

The "RES" just indicates the beginning of a residue and has nothing to do
with the accuracy of the calculation. This is just a difference in how
divcon prints its output and can be ignored. I'll work on submitting a new
version of the test file ASAP.

On Wed, Apr 1, 2009 at 11:44 AM, michael bane <michael.bane_at_manchester.ac.uk
> wrote:

> I'm installing Amber10 and 'make serial;make test' passes everything but
> when I run make test.serial.QMMM I get a difference for divcon.out and it's
> unclear what the 'RES' means in this context:
>
>
> diffing divcon.out.save with divcon.out
> possible FAILURE: check divcon.out.dif
>
>
> mccssmb2_at_man2e:/software/amber-10/amber10/test/crambin_qmmmnmr$ diff
> divcon.out divcon.out.save
> 67c67
> < 2 O 4.41300 3.26200 10.56800 RES
> ---
> > 2 O 4.41300 3.26200 10.56800
>
>
> All help appreciated, thanks,
> M.
> --
> Dr. Michael K Bane
> Senior Development Officer
> RESEARCH COMPUTING SERVICES
> Devonshire House
> Precinct Centre
> The University of Manchester
> Manchester
> M13 9PL
>
> www.rcs.manchester.ac.uk
>
>
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