Hello Chengming--
>
> I'm trying to calculate an amyloid structure with 6 copies of
> monomers. I want to restrain each monomer with non crystallographic
> symmetry implemented with PosDiffPot. I'd like to know what the
> syntax should look like.
Presuming that the subunits have segids A, B, C, D, E, F, this snippet
might work:
ncs=PotList("NCS")
for segid in "A B C D E F".split():
ncs.append( createPosDiffPot("segid-"+segid,
"segid A and not name H*",
f"segid {segid} and not name H*") )
pass
potList.append( ncs )
ncs.setScale( 1000 )
This bit would restrain all heavy atoms. Do let us know if you have
problems.
best regards--
Charles
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