hydrogen shooting out randomly

[Eric Ledieu]

Dear CP2K community

I am seeing some odd behavior with the hydrogen on a couple of molecules. I think it is something to do with periodic boundary interactions, and I was wondering if there was a way to minimize initial positions. I don't have classical MD parameters ready, as I am running it AIMD, but I can assign GAFF values and run it a round through amber minimization I guess, but I don't know if CP2K can take amber output. Any guidance would be much appreciated. 

With best wishes

Eric

[Marcella Iannuzzi]

Dear Eric 

the information you provide are not sufficient to understand what is going wrong in the simulation

cp2k can run MM with the amber force field

Regards

Marcella

[Eric Ledieu]

right, that is rather bare. I am running AIMD with the following script.

[Krack Matthias (PSI)]

Hi Eric

 

I suggest to increase the cutoff from 150 to 300 Ry and to decrease EPS_DEFAULT to 1.0E-12 and EPS_SCF to 1.0E-7. Use IOLEVEL medium and check if the accuracy of the electron count at the end of the first SCF iteration is at least 1.0E-7 (if it converges?). Check for warnings about close contacts. You can force a check for short interatomic distances with this keyword if your system has more than 2000 atoms. I suggest to perform an initial structure relaxation using the RUN_TYPE GEO_OPT.

 

HTH

 

Matthias

 

 

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[Eric Ledieu]

Thank you so much! that did the trick.