Hello,
It looks like Relax scripts changed a bit since the last time I used
it. I am trying to setup the initial test calculation with
"single_model.py", and running into problems with spins initialization
(revision 14778).
Sample input files:
=====
#mol_name res_num res_name spin_num spin_name data error
ave 1 Met 1 N None None
ave 2 Glu 2 N 1.8903 0.06062
...
=====
Script extract is below:
=====
name = 'tm1'
pipe.create(name, 'mf')
sequence.read('data.r1.600', mol_name_col=1, res_num_col=2,
res_name_col=3, spin_name_col=5)
structure.read_pdb('ave.pdb', read_mol=1, set_mol_name='ave',
parser='internal')
relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.484*1e6,
file='data.r1.600', mol_name_col=1, res_num_col=2, res_name_col=3,
spin_name_col=5)
#More data sets are loaded and other parameters initialized
Grid_search(inc=11)
=====
This returns an error:
"RelaxError: Negative error for spin 'None N', minimization not possible"
Is this because the "spin_number" has not been initialized during the
"sequence.read" and "relax_data.read"? If I try to use
"spin_num_col=4" in "sequence.read", then "structure.read" returns an
error: "RelaxWarning: Cannot find the atom in the structure (atom ID
':2@2&@N')"
Please let me know if you need more details.
Thank you,
Vitaly
RelaxError: Negative error for spin, minimization not possible