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AW: [ESPResSo] Simultaneous declaration of bond length and bond anglepot


From: Limbach, Hans Joerg, LAUSANNE, NRC-FS
Subject: AW: [ESPResSo] Simultaneous declaration of bond length and bond anglepotentials
Date: Sun, 6 Jan 2008 13:23:02 +0100

Dear Mikhail,
 
You can not use the same bond type number for two different bond types. Espresso will always use the latest declaration in your case the bond angle. What you have to do is:
inter 0 harmonic k1 r1
inter 1 angle k2 [PI]
 
Best regards,
Hanjo
 
-----Urspr√ľngliche Nachricht-----
Von: address@hidden im Auftrag von Mikhail Stukan
Gesendet: Sa 05.01.2008 01:21
An: address@hidden
Cc:
Betreff: [ESPResSo] Simultaneous declaration of bond length and bond anglepotentials

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.

Mikhail

P.S. The version I use 2.0.5e


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