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Topics - Nourissa

Output files / heat of adsorption method in GCMC
December 19, 2023, 01:02:34 PM
I am trying to find the equation or method that is used to compute heat of adsorption in GCMC. if anyone knows please share a reference paper.
I am trying to run a desorption simulation where I have the highest pressure as the input for the lower pressure. Howver, I am getting this error Could NOT open file: RestartInitial/System_0/restart*
anyone knows the problem
Input files and parameters / mol file
October 13, 2022, 12:51:04 PM
How can I use a .mol file in RASPA. The mol file has all atoms and charges can I use it instead of cif and pseudo atoms or it has a specific way to be added. Also what is the command to read the .mol file in simulation input
Input files and parameters / desorption-example
August 23, 2022, 10:40:29 AM
could someone share an example of a desorption study. RASPA is reporting excess and absolute adsorption so is it the parameter I have took at to check the desorption? or I have to do a specific type of calculation
Input files and parameters / desorption-error
August 22, 2022, 04:34:05 PM
I'm trying to perform a desorption study but whenever I run it, it shows an error of core dumped segmentation fault(simulation input).(I'm using a .sh script to run)
why I'm getting this error? and if there's any way to just read the adsorption restart file?
can we create two temperatures one for the adsorbent and another different temperature for the adsorbate?
Input files and parameters / TIP4P model
April 21, 2022, 01:20:10 PM
can anyone share TIP4P model info such as .def file and lennord Jones parameters I want to re check my work couldn't find anything online
in the output folder the parameter Molecules per unit cell, does it mean the unit cell we assigned in the beginning of simulation ex( 4 2 2 ) or the simplest unit cell which is (1 1 1).

I want to know if I need to do further calculation to match the exp or this is the final value

How does the unit cell in simulation input file change the output of absolute adsorption. If my experimental data reports a MOF with a unit cell of 1by1by1 and for my raspa folder I had to put 4by2by to avoid error. Do I need to divide my final output by a different volume to match the unit cell in EXP or those values simplified per unit cell?????
Hi all
I have a question regarding lennard jones parameters in RASPA. What are the units used? And if my energy parameter is in Kj/mol how can I convert it to the used unit in Raspa