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Re: [ESPResSo-users] block-copolymers in Espresso

From: Peter Kosovan
Subject: Re: [ESPResSo-users] block-copolymers in Espresso
Date: Wed, 6 Mar 2013 13:47:13 +0100

Dear Koen,

there is no generic way to create more complex polymer architectures than chains or diamond-like networks. But the polymer and part commands are robust enough to assist you.

To create an n-block, I normally use the polymer command to create the whole chain and then use part command to change particle types of segments within each block. Same applies to bond types. If you aim at a generic coarse-grained copolymer model, one bond type between any pair of monomer types should suffice but this depends on specifications of your problem.

With the polymer command you can specify coordinates and ID of the first monomer. Therefore another option is to create one part of the chain using polymer command, then create another part of the chain with the first monomer placed next to the end of the old chain and finally use part to create a bond between the two parts.

You can of course use part command in combination with a random walk but you would need to implement the RW in TCL. A template for TCL implementation of the polymer command can be found in samples/polymer.tcl



Dr. Peter Košovan

Deparmtent of Physical and Macromolecular Chemistry
Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie
Přírodovědecká fakulta Univerzity Karlovy v Praze
Tel. +420221951290
Fax +420224919752

On Wed, Mar 6, 2013 at 12:26 PM, Koen Nickmans <address@hidden> wrote:
Dear Espresso users,

Does anybody have experience with creating block-copolymers, using the polymer command?

I run into trouble when trying to specify interactions (bonded) for specific parts of the polymers (ie. the blocks). More specifically, is it possible to change the bond type for particular segments of the polymer, after it has already been set with the polymer command for the entire polymer?

Alternatively you can create blockcopolymers by using only the part command, and 'manually' linking the particles together to form blocks - but in that case you cannot, to my knowledge, make use of a random walk placement.

Any help is appreciated!

Koen Nickmans

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