Changes between Version 1 and Version 2 of ManyBodyBondOrder

Timestamp:

Oct 30, 2007, 7:09:19 PM (17 years ago)

Author:

heber@…

Comment:

corrected numbering

ManyBodyBondOrder

@@ -1 +1 @@
 = Many-Body Bond Order dissection =
 
- 1 Load ''MoleCuilder'' with the config file to be split up:
+ 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:
+ 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
@@ -22 +22 @@
 done
 }}}
- 1 Start the simulations ...
- 1 Add the resulting total energy of each fragment according to the created file ''TE-Factors.dat.conf''.
+ 1. Start the simulations ...
+ 1. Add the resulting total energy of each fragment according to the created file ''TE-Factors.dat.conf''.