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FW: [ESPResSo] Simultaneous declaration of bond length and bond anglepot
Limbach, Hans Joerg, LAUSANNE, NRC-FS
FW: [ESPResSo] Simultaneous declaration of bond length and bond anglepotentials
Tue, 8 Jan 2008 08:26:59 +0100
Thanks a lot!
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
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]
Von: address@hidden im Auftrag
von Mikhail Stukan
Gesendet: Sa 05.01.2008 01:21
Betreff: [ESPResSo] Simultaneous declaration of bond length and
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
inter 0 harmonic K1 R
inter 0 angle
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
P.S. The version I use
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Limbach, Hans Joerg, LAUSANNE, NRC-FS <=