[CP2K-user] [CP2K:17490] Threshold for determining configuration overlap in mc_ensembles.F is too tight for H atom

Yike Huang ykhuangnku at gmail.com
Tue Aug 16 01:43:41 UTC 2022

Dear CP2K developers,

Recently I am trying to perform Monte-Carlo to simulate reactions. However 
I find when there's H atom in box, cp2k always exits with information: 
"overlap in an initial configuration". After checking source code, I find 
configurations are determined as overlapped if atomic distance is shorter 
than 1 Angstrom, but for H atom it is hard to have a bond with conventional 
atoms with length longer than 1 Angstrom, so I wonder if it is possible to 
slightly modify this part for H specifically?

Or if this demand is not too general, I can also modify this part by myself.

Many thanks,

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