Fix QEq

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1

Regarding the fix qeq/comb and fix qeq/reax:

The doc page gives examples of both. For qeq/comb, it appears to equilbrate charge every 10 time steps (which I find to be sufficient in my simulations), the qeq/reax doc page has charge equilibration every time step. Can both qeq’s be done only every 10 timesteps, or does the one for reax require higher frequency?

I am currently running simulations with ReaxFF but as known by everyone here, it is very computationally expensive and thus it will take several days before I can make any conclusions. Has anyone had experience in charge equilibrating more frequently than every time step?

Ben

2

It really depends on your application, i.e., structure, temperature, strain rate, reactivity, etc. There is no hard-set rules, and you have to figure that by rigorous comparisons.

By the way, being able to make conclusions within days seems to be very satisfying.

Ray