Script for obtaining adsorption isotherm

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6 years 7 months ago #412 by nando
Hello all, just started using Cassandra and it looks great. OpenMP works excellent and accelerates ~5X my simulations (GCMC adsorption).

I was wondering if there is any script for obtaining the adsorption isotherm at various points. Isotherms at easy to get point by point manually, but for >100 points this becomes unrealistic.
I guess it is possible then to make a script that calculates one point, then renames the prp and xyz file, change the chemical potential in the inp, use the chk as a starting point and run the simulation again.

Perhaps the script is somewhere, and I can't find it.
Let me know if you have anything on this.

Thanks!

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6 years 7 months ago #413 by emarin
Hello Nando! Unfortunately we do not provide such a script.

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