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Re: [ESPResSo] Simultaneous declaration of bond length and bond angle po

From: Tristan Bereau
Subject: Re: [ESPResSo] Simultaneous declaration of bond length and bond angle potentials
Date: Sat, 5 Jan 2008 10:36:20 -0500


Have you tried setting up a list of interactions? Something that would look like:

lappend inter [list 0 harmonic  K1  R]
lappend inter [list 0 angle  K2 [PI]]

I haven't tested it, so I'm not confident. You might not need the "list" commands. The point is to have not one type of interaction, but a list of them, so that all will be used during the run.

Hope that helps.



On Jan 4, 2008 7:21 PM, Mikhail Stukan < address@hidden> wrote:
Dear all,

I have a question. Is it possible to define at the same time harmonic potential on the bond length and bond-angle potential on the bonds of the same type?
It looks like the sequential declaration

inter 0 harmonic  K1  R
inter 0 angle  K2 [PI]

doesn't work. As the result I have angular potential only. Could you kindly give me an advice how to do this? Or the only way is to connect particles with two bonds of different types and apply individual potential for each bond type?

Many thanks in advance.


P.S. The version I use 2.0.5e

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