modified on 11 September 2014 at 15:03 ••• 234 views

Release66:Qmmm prepare fix example

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This example illustrates the use of permanent fix directives during preparation stage

start etl 
prepare
source etl0.pdb
new_top new_seq
new_rst
center
orient
#solvation in 40 A cubic box
solvate cube 4.0
modify segment 1 quantum
#fix residues more than 20 A away from ethanol oxygen atom
fix segments beyond 2.0 1:_O
update lists
ignore
write etl_ref.rst
write etl_ref.pdb
end
task prepare