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