Hi Qinhong--
>
> I see Proton Chemical Shift Restraints in Xplor manual. What's its
> corresponding
> term in Python module? Is there an example showing how to use it?
That is the XPLOR PROT term. In the Python interface you would use it
like:
from xplorPot import XplorPot
potList.append( XplorPot('PROT') )
xplor.command('''
! read chemical shift tables and configure term
''')
where examples of the commands to be executed by xplor.command can be
found in test/protoncshift.inp and test/protoncshift2.inp in the
Xplor-NIH distribution.
We also have two as-yet unpublished energy terms which have chemical
shifts as target observables, one based on Sparta and the other on
Camshift. Example use or these terms can be found in the spartaPot?.py
and csPotTest.py files in the python/tests directory in the Xplor-NIH
distribution.
best regards--
Charles
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