search

google-code-export / nmrrestrntsgrid

Automatically exported from code.google.com/p/nmrrestrntsgrid
0 stars 0 forks source link

Liniking increased from 54 to 57 dihedral angles by FC #154

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
The parsed file has 54 but the FC created 57 out of it.

Original issue reported on code.google.com by jurge...@gmail.com on 15 Jan 2009 at 4:02

GoogleCodeExporter commented 9 years ago 
Wim, could you take a look at this? Using Tim's Analysis I find 3 restraints 
duplicated and consequently violated 
with large values as in the attached gif.

I'm marking all issues that I had like to have resolved before submitting a 
paper with Milestone-Paper-NRG-
2009 ok?

Original comment by jurge...@gmail.com on 19 Jan 2009 at 3:26

GoogleCodeExporter commented 9 years ago 
Oops forgot to attach the file...

Also, the original data in X-PLOR is:

assign(resid 39 and name N) (resid 39 and name CA)
      (resid 39 and name CB) (resid 39 and name CG)     0     180.00  40  2
assign(resid 43 and name N) (resid 43 and name CA)
      (resid 43 and name CB) (resid 43 and name CG)     0     180.00  40  2
assign(resid 45 and name N) (resid 45 and name CA)
      (resid 45 and name CB) (resid 45 and name CG)     0     180.00  40  2

Original comment by jurge...@gmail.com on 19 Jan 2009 at 3:28

Attachments:

GoogleCodeExporter commented 9 years ago 
I assume the mapping for this is:

   'keywds': {
     'forceChainMappings': [
                             ['A', ' ', 1, 105],['B', ' ', 1, 24]
                           ],
      },
    },

If so, then the atom name CG in this case is for a valine, and I assume it was 
then
split up into CG1 and CG2 by an atom name mapping?

So I assume that's why the last three are doubled - the dihedral doesn't make 
sense
anyway.

Original comment by wfvran...@gmail.com on 22 Jan 2009 at 4:04

GoogleCodeExporter commented 9 years ago 
I don't know what the author wanted to specify. Perhaps a number as in CG1 was 
lost in editing before 
submission. 

I worry about reporting this as having violations but I see your point. As is, 
it makes no sense.

Original comment by jurge...@gmail.com on 22 Jan 2009 at 6:52