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How to define symmetry?
- To: modeller_usage
- Subject: How to define symmetry?
- From: Daniel John Rigden <daniel AT cenargen.embrapa.br>
- Date: Mon, 7 Dec 1998 17:31:55 -0300 (EST)
- Reply-to: Daniel John Rigden <daniel AT cenargen.embrapa.br>
Dear Modellers
I'm trying to build a dimer, constraining the two monomers to be
identical. From the manual this seems reasonably straightforward but I
can't get it to work.
My current idea is to include the commands in the 'special_restraints'
subroutine (in __special.top), which gets called by __homscr.top after the
other restraints subroutines, thus
SUBROUTINE ROUTINE = 'special_restraints'
# Try to put symmetry restraints here
# This is called from __homcsr after other restraints set up
SET ATOM_TYPES = 'ALL'
SET SELECTION_STATUS = 'INITIALIZE'
SET SELECTION_SEARCH = 'SEGMENT'
SET SYMMETRY_WEIGHT = 5.0
PICK_ATOMS PICK_ATOMS_SET = 2, SELECTION_SEGMENT = '1:' '89:'
PICK_ATOMS PICK_ATOMS_SET = 3, SELECTION_SEGMENT = '90:' '178:'
DEFINE_SYMMETRY ADD_SYMMETRY = on off
RETURN END_SUBROUTINE
I know that this subroutine is read but I never see any indication of
symmetry having been set up when I read the logfile.
What am I doing wrong?
Thanks in advance
Daniel Rigden