Hello Radim--
In the future, you will need to provide more detail for us to assist you.
>
> I am trying to generate homodimer by Xplor-nih.
>
> I have found that I should add this script to fold_nordc.py:
>
I assume that you are attempting to calculate the structure of a
dimer, and that you have already generated PSF information using
seqToPSF. For a homodimer, you will need two calls to seqToPSF, with
arguments segName set to 'A' and 'B' in the two calls.
>
>
> # ``NCS'' term - keep dimer subunits identical
> from posDiffPotTools import create_PosDiffPot
> diNCS = create_PosDiffPot("diNCS","segid A","segid B")
> potList.append(diNCS)
>
the error message come from the above term::
>
> File
> "/storage/brno2/home/radimx/Xplor/xplor-nih-3.2/python/wrappers/potList.py",
> line 119, in calcEnergy
> return _potList.rc_Pot_calcEnergy(self, *args, **kwargs)
> SystemError: xplor-nih error: PosSymmPot::calcEnergy: No equiv pairs defined
> PyInterp::command: error executing: >xplor.execfile('fold_nordc.py')<
>
This suggests to me that you have not specified configured the PSF
correctly- as I explain above.
Note that symmetry can be imposed with the addition of symmetry restraints,
as you are attempting here- or imposed using strict symmetry, where
only a single copy of protomer coordinates are manipulated. An example
of the later can be found in the eginput/strictSym subdirectory of the
Xplor-NIH distribution.
best regards--
Charles
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
