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  • Very beginner question - iRASPA Community
    my experience with RASPA is not great, but it took me a few weeks to set my system up properly, so I can share with you some advice: 1) in the force_field_mixing_rules def file you put the non-bonding interactions, which in your case probably means the Lennard-Jones epsilon and sigma values (yes, epsilon kb as given the SI)
  • Input files and parameters - iRASPA Community
    RASPA Input files and parameters; Input files and parameters Go Down Pages 1 2 3 5 Subject Started by
  • Parallelization of RASPA simulations with Golem - iRASPA Community
    raspa_remote py reads input cif files and instructs remote requestor node to create computation tasks (one task per one input file) in the Golem network which can be then executed by provider nodes The provided example runs get_helium_void_fraction() for two selected cif files from \examples\cifs
  • RASPA Simulations Directory not Found - iRASPA Community
    I have figured out how to properly name the RASPA_DIR variable to my home directory and so my home directory structure looks like this: amogh (home) - RASPA - RASPA_2 - RASPA2 (github repo) - venv Despite this, I tried running some of the sample simulations that come with the Github repo and hit a segfault when executing the run file
  • Charge equilibration for MOFs - iRASPA Community
    I did used RASPA for UiO-66 MOF charge equilibration In the output file for ChargeEquilibration the net charge was 0 I used the generated Framework_0_final_1_1_1_P1 cif for adsorption calculations
  • Defining new molecules for RASPA MC Calculation - iRASPA Community
    Right now I want to test RASPA in my research problem, studying the adsorption of simple amine molecule with ZSM-5 Al-containing zeolites I´ve tried to prepare a pyridine def input file (below) prepared from the benzene def file (as an example) and using the cartesian position obtained from Avogadro
  • Error in connectivity
    yes I have a ring in my structure but in molecule file, I define all of bonds as rigid here is related molecule def file
  • Initialization phase of CFCMC
    Hello RASPA community, I tried using the CFCMC method in RASPA according to the example which specified an initialization, equilibration and production phase As far as I know, the equilibration phase is used to calculate the biasing factor for a flat distribution of lambda
  • iRASPA Community - Index
    Online: 12 Guests, 0 Users - Most Online Today: 16 - Most Online Ever: 525 (December 27, 2022, 05:25:41 AM)
  • Establishing water model and simulation pressure setup
    So if I want to obtain water adsorption isotherm, I should do the followings: 1 calculate different fugacity values with corresponding relative humidity values





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