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From: | Lorenzo Isella |
Subject: | Re: [ESPResSo] Creation of Rigid Structures in Espresso |
Date: | Mon, 02 Feb 2009 21:37:51 +0100 |
User-agent: | Mozilla-Thunderbird 2.0.0.19 (X11/20090103) |
Markus Deserno wrote:
Dear Lorenzo, In 2005 Horacio Tapia-McClung and Niels Grønbech-Jensen have proposed a new algorithm for creating constraints such as the ones you're looking for. The algorithm is described here: http://dx.doi.org/10.1002/polb.20383 Maybe you feel like implementing this into ESPResSo? Best, Markus
Hello, And thanks for the many replies. I'll had a look at the paper, but now time is against me.However, I managed to create stiff chains by combining a tabulated radial potential (simply a narrow potential well) plus a bond angle interaction. The resulting structure can be considered an acceptable approximation of the rigid chain I was looking for.
Thanks for the suggestions. Cheers Lorenzo
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