FW: [ESPResSo] Simultaneous declaration of bond length and bond anglepotentials

[Limbach, Hans Joerg, LAUSANNE, NRC-FS]

 

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From: Mikhail Stukan [mailto:address@hidden
Sent: lundi, 7. janvier 2008 19:21
To: Limbach,Hans Joerg,LAUSANNE,NRC-FS
Subject: Re: [ESPResSo] Simultaneous declaration of bond length and bond anglepotentials

Dear Hanjo,

Thanks a lot!

Mikhail.

P.S. It looks 
like in the output for ljgen potential (file ljgen.h) the value of capradius is 
printed at a wrong position. As far as I can realise it should be in the end, 
rather than at the 6th position.

On Jan 6, 2008 12:23 PM, Limbach,Hans Joerg,LAUSANNE,NRC-FS <address@hidden> wrote:

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

 

-----Ursprüngliche 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