Messages

I notice that the framwork as adsorbent are created from cif file because they are all crystal. If I want to use noncrystalline polymer as a framework, how can I creat such input file for polymer in raspa?

Anyone can tell me how can I simulate the adsorption isothermal of NaCl solution in MOF? It is common to simulate gas or gas mixture adsorption in MOF with raspa. Supposing that  NaCl solution is contacted with MOF, how to simulate solution's adsorption in MOF? I think this is equal to a mixture (H2O and Nacl) adsorption but how to calculate the chemical potential of each?

You are correct (and the manual has an error). You can put a list of pressures in the input, but only one temperature.
In practice, using a list of pressures is a bad idea, unless you really want to compute adsorption+desorption and examine hysteresis. The downside is that all simulations have to be run sequentially.

In practice, people develop scripts to submit batch-scripts to submit large number of jobs (for example: for various MOFs, various temperatures, various molecules, compute the isotherm over a pressure range).

An an inspiration, see the example scrips in the 'scripts' directory of the RASPA source.
You fill in the top-part, run the script and it will generate the input-files. A second script will read the data out of the output-files and put in a more useful format that can be used for plotting.

Dear David:
  If I want to simulate the desorption, can I realize it by set a  pressure list like 100000 10000 1000...? Thank you.