News:

SMF - Just Installed!

Main Menu
Menu

Show posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Show posts Menu

Topics - cud

#1
General / ForceField Parameter for Carbon
February 22, 2021, 11:51:41 PM
Hello Dear Dubbeldam,

LJ parameter for Carbon is defined as "47.8562   3.47299" in CrystalGenerator forcefield. I think this is form Dreiding. When I see the original Dreiding paper, I realized that the Carbon defined as "0.0951(47.85648) 3.8983". There is nothing wrong with the first parameter but second parameter is different.

Is this just a typo or is there a difference that I don't notice? Or do the parameters come from a different study? If so, what is the title of that work?

Thank you for your precious time.
#2
Hello,

First of all, sorry for this noob question.

I have an user generated structure(CIF file). I want to dope some cation and then calculate the hydrogen storage capacity of the cation doped structure. I have prepared the following input file considering the "RASPA 2.0: Molecular Software Package for Adsorption and Diffusion in (Flexible) Nanoporous Materials" PDF file. I have a questions at this point.

Does this input file I prepared work for the purpose I intended? Or is there a fatal error?

Thank you very much for your time.

SimulationType                          MonteCarlo
NumberOfCycles                        25000
NumberOfInitializationCycles      10000
RestartFile                                no
PrintEvery                                1000
Forcefield                                 (Select based on structure)

Framework                    0
FrameworkName           (USER DEFINED STRUCTURE - CIF File)
UnitCells                       (Adjust considering cut-off and unitcell dimensions)
ExternalTemperature      (Temperature Kelvin)
ExternalPressure           (Pressure Pascal)

Component 0                MoleculeName                         (the cation to be doped)
                                   MoleculeDefinition                    TraPPE
                                   TranslationProbability                1.0
                                   RandomTranslationProbability    1.0
                                   ExtraFrameworkMolecule           yes
                                   CreateNumberOfMolecules        (according to the calculated percentage of doping)

Component 1                MoleculeName                          H2
                                   MoleculeDefinition                     TraPPE
                                   TranslationProbability                1.0
                                   ReinsertionProbability                1.0
                                   SwapProbability                        1.0
                                   ExtraFrameworkMolecule           no
                                   CreateNumberOfMolecules         0