Hi Wallace,
> tests
> that possibly failed and I want to verify that I don't need to make
> anymore
> adjustments
>
> Running test of randomized embedding
> >
> > 1c1
> > < radius of gyration: 7.340
> > ---
> > > radius of gyration: 7.196
> > FAILED (OK if gyration radius is about 7 or 8)
> >
As the message implies this can be considered a pass since it is between 7
and 8. The 'noise' on the calculation of radius of gyration for a simulation
as short as is needed for the test cases means that the value can fluctuate
quite a bit.
> Running test to do simple lmod optimization
> >
> > 1c1
> > < Glob. min. E = -122.793 kcal/mol
> > ---
> > > Glob. min. E = -122.994 kcal/mol
> > FAILED (probably OK if energy is -115 to -125)
> >
Same here, this is good.
> cd antechamber/tp && ./Run.tp
> > diffing tp.mol2.save with tp.mol2
> > possible FAILURE: check tp.mol2.dif
What is the content of tp.mol2.dif?
I suspect it is just in the last decimal place each time, of the charges. In
which case all is good since this is just rounding differences between
architectures.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
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Received on Thu Nov 12 2009 - 03:00:02 PST
