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