Script for obtaining adsorption isotherm
- nando
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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!
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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- emarin
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