[CP2K-user] Please help my G3X3 problem

femtokim1 femt... at gmail.com
Tue Feb 9 20:11:36 UTC 2021


Dear CP2K experts:

I have been trying to run MD of an organometallic molecule which has 105 
atoms, whose coordinates are written in topo.xyz (attached). Here, I wanted 
to fix distances between 84th, 82th, 87th atoms using G3X3 because their 
interaction parameters do not seems well-defined. I tested it as in 
warm.inp (attached). However, the distances in output geometry geometry 
change. I am not sure if I used MOLNAME correctly for this purpose. Could 
some of you help me?

My real name is Seong Kyu Kim
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