Messages

1

Input files and parameters / Could NOT open file: RestartInitial/System_0/restart*

« on: November 04, 2022, 03:01:57 PM »

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

2

Input files and parameters / mol file

« on: 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

3

Input files and parameters / desorption-example

« on: 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

4

Input files and parameters / desorption-error

« on: August 22, 2022, 04:34:05 PM »

hello
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?

5

Input files and parameters / two different temperatures

« on: April 22, 2022, 10:47:54 AM »

can we create two temperatures one for the adsorbent and another different temperature for the adsorbate?

6

Input files and parameters / TIP4P model

« on: 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

7

Output files / output - molcules/unit cell - IMPORTANT

« on: April 21, 2022, 12:03:20 PM »

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

8

Input files and parameters / UNIT CELL and affect on adsorption output ---- important

« on: April 18, 2022, 01:16:32 PM »

Hi

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??

9

Input files and parameters / lennard jones parameters

« on: April 18, 2022, 10:21:18 AM »

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