Many-Body Bond Order dissection

1 Load MoleCuilder with the config file to be split up:

./molecuilder <PathToConfig>/acetanilide.conf

1 Create the connection matrix by entering: o 1.55 1 Create the Atomic and Bond Fragments by entering: f 1 b. This will use the BottomUp-approach to 1st order. 1 Quit MoleCuilder. 1 The config files of the fragments reside in the directory given as the defaultpath in the father config file (must exist). 1 Go to this directory and create all the necessary subdirs with:

i=0
while [ -e AtomicFragment${i}.conf ]; do 
  mkdir AtomicFragment${i}
  let i=$i+1
done
i=0
while [ -e BondFragment${i}.conf ]; do
  mkdir BondFragment${i}
  let i=$i+1
done

1 Start the simulations ... 1 Add the resulting total energy of each fragment according to the created file TE-Factors.dat.conf.