Changes between Initial Version and Version 1 of ManyBodyBondOrder

Timestamp:

Oct 30, 2007, 7:07:43 PM (18 years ago)

Author:

heber@…

Comment:

First version of dissection

ManyBodyBondOrder

@@ +1 @@
+= 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''.