[CP2K-user] Help with Gibbs Ensemble Monte Carlo (GEMC)

[Sarah Allec]

Hello!

I am trying to simulate the adsorption of water and CO2 in metal organic 
frameworks. I am trying to set up my input files for GEMC based on the 
attached SI for a paper. The SI contains a sample input file for the MOF 
(box 1) but not for the water/CO2 molecules (box 2). I attempted to 
construct my own input files (attached) based on CP2K examples and this 
paper. However, I get the following error from CP2K:


*          74           0 Two molecules have been defined as identical 
molecules but atoms mismatch charges!!*
 
This message is repeated for many different indices. I've also attached my 
topology files, which I made myself (i.e., they could have errors also!). 
I've tried messing with the H2O topology file and changing the names of O 
and H to OW and HW for box2.inp, but I still get the same errorr. I'm at a 
loss and appreciate any insight regarding this issue.

Thank you!
-Sarah
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