[CP2K-user] [CP2K:17475] Re: Help with Gibbs Ensemble Monte Carlo (GEMC)

[qiang fu]

Hi， Sarah,  
     Do you have a right code about  the adsorption of water and CO2 in 
metal organic frameworks?  I am also trying to set up my input files for 
GEMC based on the attached SI for a paper. Could u send the example to me?
Thank you!
Qiang
在2020年3月19日星期四 UTC+8 02:10:54<sall... at ucr.edu> 写道：

> 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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