Re: [AMBER] how to simulate a polyester?

From: David A Case <>
Date: Tue, 16 Sep 2014 15:58:11 -0400

On Tue, Sep 16, 2014, 张冬冬 wrote:
> I want to ask a question that whether we could use amber to simulate
> a polyester.

Jason's reply is correct about the technical aspects. But you should be aware
that you are looking at a *big* project if you plan to carry out any serious
simluation of polyesters using Amber. Be sure to start by reading papers that
describe simulations of the sort you wish to do. See what software packages
they use. Amber is designed for biopolymers; while in principle one could
simulate a wide variety of systems using this software, you are asking it to
do something far outside of its design parameters. So beware, and expect to
put in a lot of effort.


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Received on Tue Sep 16 2014 - 13:00:03 PDT
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