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

[si...@umn.edu]

Hi Sarah,
Were you able to run the simulation? I am also trying to do GEMC 
simulations in CP2K and was looking for some examples.

Thanks,
Ramanish

On Wednesday, March 18, 2020 at 1:10:54 PM UTC-5 sa... at ucr.edu wrote:

> 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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