Re: [task #6438] To relax the BMRB. -- March 30, 2011 - 11:06

Hi,

The values should all be ps for 17041, 17046, and 17047.  The numbers
for tau_e, tau_f, and tau_s range from about 10 ps to 2000-4000 ps.
So it can be seen from the data that the three tags in all these
entries should be:

   _Order_parameter_list.Tau_e_val_units               ps
   _Order_parameter_list.Tau_f_val_units               ps
   _Order_parameter_list.Tau_s_val_units               ps

For the attachments, these are not attached to the email, but rather
attached to the link https://gna.org/task/?6438.

Regards,

Edward


On 29 March 2011 17:15, Eldon Ulrich <elu@xxxxxxxxxxxxx> wrote:
> Hi,
>
> I am finishing the edits on the first batch of v2.1 and v3.1 files today. In
> looking at the related entries 17041, 17046, and 17047, one has a tau e
> value of ns (17041) and the others are ps (17046 and 17047). I changed 17041
> to ps, although I did not see this change in your list. Although, I may have
> missed the suggested change. Could you please review these three entries
> once they are released, hopefully tomorrow or Thursday.
>
> Also, This email did not seem to have the attachments. I have a feeling I
> may have lost a followup email, but could you resend the attachments.
>
> I will start to look at the blacklisted entries after finishing the less
> offensive problems.
>
> Thanks,
> Eldon
>
> On 3/24/11 5:43 AM, Edward d Auvergne wrote:
> > Follow-up Comment #10, task #6438 (project relax):
> >
> > This set of diffs for the v2.1 and v3.1 files now includes the relaxation
> > data BMRB entries (with no model-free data).  The following entries have
> > been
> > blacklisted, as relax cannot use them:
> >
> > # The blacklist.
> > blacklist = []                              # Init.
> > blacklist = blacklist + ['bmr16933.str']     # Rubbish relxn2.2 data!
> > blacklist = blacklist + ['bmr4697.str']     # Unknown spectrometer
> > frequency.
> > blacklist = blacklist + ['bmr5520.str', 'bmr5521.str']     # Entity
> > problem
> > with 2 molecules.
> > blacklist = blacklist + ['bmr5715.str', 'bmr6758.str', 'bmr16639.str']
> > #
> > Sequence corruption.
> > blacklist = blacklist + ['bmr6332.str', 'bmr7205.str']     # Totally
> > mangled
> > sequence!
> >
> > Most of these require work on the BMRB side.  The model-free entries read
> > into relax include:
> >
> > 4096, 4245, 4267, 4364, 4365, 4366, 4390, 4689, 4970, 5153, 5154, 5330,
> > 5331,
> > 5548, 5549, 5550, 5808, 5841, 5991, 6243, 6466, 6470, 6474, 6577, 6838,
> > 7126,
> > 7139, 7219, 15097, 15144, 15183, 15184, 15185, 15186, 15187, 15188, 15191,
> > 15230, 15445, 15451, 15536, 15562, 15910, 16392, 16925, 16931, 17010,
> > 17012,
> > 17013, 17041, 17046, 17047, 17069
> >
> > The purely relaxation data entries read into relax are:
> >
> > 4376, 4671, 4762, 4763, 4764, 4801, 4870, 5076, 5079, 5080, 5131, 5272,
> > 5505,
> > 5518, 5519, 5569, 5687, 5707, 5720, 5746, 5762, 5801, 5818, 5839, 5858,
> > 5995,
> > 5996, 6060, 6092, 6182, 6494, 6495, 6579, 6880, 6881, 6899, 7021, 7035,
> > 7036,
> > 7056, 7088, 7112, 7190, 7208, 7288, 7414, 7415, 7432, 15014, 15064, 15065,
> > 15066, 15067, 15252, 15254, 15255, 15364, 15408, 15437, 15441, 15481,
> > 15486,
> > 15521, 15541, 15578, 15650, 15655, 15703, 15708, 15728, 15766, 15793,
> > 15795,
> > 15830, 15831, 15832, 15852, 15923, 15975, 15989, 16033, 16034, 16069,
> > 16234,
> > 16342, 16360, 16426, 16480, 16482, 16483, 16485, 16523, 16657, 16659,
> > 16845,
> > 16904, 16907, 17018, 17080, 17263, 17266, 17308
> >
> > The first attached file is the v2.1 diff, the second is the v3.1 diff:
> >
> > (file #12700, file #12701)
> >     _______________________________________________________
> >
> > Additional Item Attachment:
> >
> > File name: diff                           Size:192 KB
> > File name: diff                           Size:356 KB
> >
> >
> >     _______________________________________________________
> >
> > Reply to this item at:
> >
> >   <http://gna.org/task/?6438>
> >
> > _______________________________________________
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