Messages

Hello,
When running molecular dynamics simulations, are the radial distribution function (RDF) results averaged over all frames from the entire production trajectory, or do they only represent the final configuration?

I want to know if the RDF outputs give me time-averaged structural information or just a single snapshot at the end of the simulation.

Thank you for clarifying.

Hello to everyone,

In the RASPA output file, the interaction energies (like host-guest and guest-guest) are given in units of Kelvin (K).

After I convert these energies to kJ/mol, what does the "per mol" refer to?

Is it per mole of unit cells?

Per mole of supercells?

Per mole of the entire system (adsorbent + adsorbate)?

Or per mole of adsorbate molecules?

Thank you for your help.

Hi everyone,
Has anyone encountered this issue before? I'd appreciate any help or advice.
Thank you

Hi everyone,

I'm encountering a "Segmentation fault (core dumped)" error every time I try to generate grids. Has anyone faced a similar issue, or does anyone know how I can resolve this?

Thanks in advance for your help!

Hi all,

I understand that grids are used to speed up GCMC simulations and for visualization purposes. I have already run some GCMC simulations without energy grids, and I have the snapshots.
Is it possible to use the Restart file (final configuration) to perform a new GCMC run with grids enabled, in order to obtain adsorbate density plots?
Alternatively, is there a way to generate density plots from the final configuration of a GCMC run that was performed without grids?

Best regards,

Hi all,
I have trouble working with the final pdb file named "allcomponents" in the Movies folder. I run the simulations and save movies in the "Movies" folder. when I open the "allcomponents" pdb file, the visualization softwares just show the adsorbed molecules and the MOF structure is not shown. could you please help me to solve the problem?

Thank you

Hello everyone,

I reviewed the RASPA simulation output and noticed that in the input block, the density and compressibility of water are reported as 848.3 kg/m³ and 0.0000257130, which are values for the liquid phase. Since we're simulating the adsorption of water vapor, how can I resolve this issue?

Thanks!

Hi Dear RASPA Community,

I am a beginner in using RASPA and currently working on GCMC simulations for water adsorption in a MOF. I'm trying to reproduce data from the literature, where the reported water uptake at maximum relative humidity (i.e., adsorption from air) is around 30 g/g. However, in my simulation, the uptake is significantly lower—close to zero.

I have reviewed my input files multiple times but haven't been able to identify the issue. I would greatly appreciate it if someone could take a look at my simulation setup and provide guidance.
My input files are attached. For reference, the attached files are described below:

File "perfect_charge.def": The CIF file of the MOF structure. Partial charges were obtained using charge equilibration in RASPA.

File "Tip4p": The water molecule definition file.

Thank you very much for your support!

Best regards,