Changes between Version 7 and Version 8 of StartersTutorial

Timestamp:

Jul 7, 2010, 1:44:26 PM (15 years ago)

Author:

FrederikHeber

Comment:

indices of parsed molecules was wrong

StartersTutorial

@@ -44 +44 @@
 Let's continue and define the simulation box:
 {{{
-./src/molecuilder -i test.conf -o xyz -B "10, 0, 10, 0, 0, 10"
+./src/molecuilder -i test.conf -o xyz -B "25, 0, 25, 0, 0, 25"
 }}}
 
@@ -52 +52 @@
 
 {{{
-./src/molecuilder -i test.conf -o xyz -t "-5, 0, 0" --molecule-by-id 0 --periodic 1
+./src/molecuilder -i test.conf -o xyz -t "-5, 5, 5" --molecule-by-id 0 --periodic 1
 }}}
 
@@ -73 +73 @@
 If we would like to place it right-away somewhere else, we would use this call:
 {{{
-./src/molecuilder -i test.conf -o xyz -p water.xyz -t "5, 0, 0" --molecule-by-id 1 --periodic 1
+./src/molecuilder -i test.conf -o xyz -p water.xyz -t "15, 15, 15" --molecule-by-id 1 --periodic 1
 }}}
-which would translate the newly parsed-in molecule, getting index 1, bey (5,0,0), adhering to periodic boundary conditions.
+which would translate the newly parsed-in molecule, getting index 1, by (15,15,15), adhering to periodic boundary conditions.
 
 == Use the bond structure ==