I am using multiple CaO nanospheres to simultaneously adsorb CO2 and H2O at 873K, but during the process, there is always an issue where the velocity given to the H2O molecules is too high, resulting in lost atoms. I expanded the model and modified the timestep from 0.5 to 0.1, but after running for a certain number of steps, the issue of “Lost atoms: original 10640 current 10639” still occurs. Below are my in file, data file screenshots, and comparisons of the two models. The problem with the force field can be ruled out. How should I modify the settings to address this if the minimization results are the same?
How do you rule that out?
And wouldn’t calcium and oxygen atoms in a CaO nanoparticle have at least some positive and negative charge respectively?
Your timestep may still be too long, especially at 873K and especially if you are planning to do neighbourlisting every ten steps.
Thank you for your response. The force field file in the literature consistently uses this approach. I would like to confirm whether the charges I assigned to them are correct:
set type 1 charge -2.0
set type 2 charge +2.0
set type 3 charge +1.0
set type 4 charge +4.0
The charges seem to disappear after being assigned or after a certain number of steps. What would be an appropriate time step to adjust to? The literature I referenced uses a time step of 0.1 for two CaO spheres. I’m also unclear on the “neighbour listing every ten steps at 873K” that you mentioned—how should I adjust this so that the simulation continues to run?
I would use the default of every 1 delay 0 check yes, as the check is pretty inexpensive, and it will only rebuild when needed.