|
From: | Limbach, Hans Joerg, LAUSANNE, Food Materials |
Subject: | Re: [ESPResSo] Help with configuring espresso input |
Date: | Wed, 8 Jul 2009 08:27:26 +0200 |
Hi
Michael,
I think there is no special command for
brushes, but you can build a brush yourself with help of the polymer
command:
Step 1: Setup the brush
backbone:
polymer 1 backbone_length
bond_length [other options see user guide]
Step 2: Setup the
brushes
Loop over monomers in
backbone { i = 0 to backbone_length-1
2a: ger
the position of a monomer in the backbone:
set tmp_pos [part $i print pos]
2b: set up the next brush
set pid [expr backbone_length + (i*brushlength)]
polymer 1 brush_length bond_length start pid pos
$tmp_pos
}
Note that the above is just schematic and
not direct tcl code.
These
things are not implemented by purpose as everybody will need slightly different
things. But as you can see above it is rather simple to build new things out of
the existing commands and a little bit of tcl script. Moreover you are more
then welcome to write a gerneric polymer_brush command and contribute in
this way to the Espresso package.
Best
regards,
Hanjo
|
[Prev in Thread] | Current Thread | [Next in Thread] |