Re: [AMBER] Building polymer

From: Marek Maly <>
Date: Tue, 14 Dec 2010 20:47:26 +0100

Hi John,

another possibility (but unfortunately not free) is Materials Studio from
Accelrys (MS)

It allows easy (intuitive) and quickly create polymer structures (e.g.
linear one, dendrimers ) from already predefined or user defined
monomers (you simply draw them). You can also use Pearl scripting
interface to create more complicated
structures like for example random branched polymers from given monomers.

Full MS is actually composed of cca 40 modules but for creation of polymer
structures or also surfaces,
MS Visualizer is enough. If you would like to generate bulk polymer
configuration in given conditions (e.g. density, temperature)
I would recommend also Amorphous Cell module. You can also use MS for
preoptimisation of your structures (structure minimisation and
eventually short MD run) so for this is a good idea to have also Discover
or Forcite module. If you buy Forcite Plus (you get Forcite and
Discover as well). If you have enough money you can also consider to buy
COMPASS force field.

Good luck !


Dne Tue, 14 Dec 2010 17:48:19 +0100 John S <> napsal/-a:

> Dear Amber Users ,
> My question is not related to AMBER .If I need to construct a long
> polymer
> chain, is there any tool for building it .
> Thanks
> John
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