Recent Posts

1

Visualization / RASPA visualization (Density Plot)

« Last post by yimin88 on July 30, 2022, 03:44:59 PM »

Hi Prof. Dubbeldam

I hope you are doing well.

when I am trying to run example of density plot in the file (RASPA/examples/Visualization/UnitCell/Density/ERI) from your official github code, I found that the simulated results is not the same as your results written from your official document in Page 171.

Could you help to solve my problem?

I am looking forward to your reply.

2

Input files and parameters / Re: Idealgasrosenbluchweight

« Last post by peter on July 16, 2022, 01:00:43 PM »

Thank you for answer. I followed the published example. The EOS for n hexane is reproduced from TRAPPE. Regards Piotr

3

Input files and parameters / Re: Idealgasrosenbluchweight

« Last post by David Dubbeldam on July 14, 2022, 07:43:34 PM »

The ideal gas Rosenbluth weight is only depending on temperature. For each temperature you can pre-compute it (see examples).

4

Simulation algorithms and theory / Re: Reduction of calculation effort by usage of block-pockets

« Last post by SierraEcho on July 08, 2022, 11:18:05 AM »

Many thanks, got it working now!

5

Input files and parameters / Idealgasrosenbluchweight

« Last post by peter on July 05, 2022, 04:10:13 PM »

Hi, I hope you are all doing well. Just short question.
At particular temperature, we need to compute idealgasrosenbluvhweight for cbmc. Is this parameter
The same for bulk and confined fluid ? If not it must be recalculated for all porous materials ? Cheers piotr

6

Input files and parameters / Re: Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

« Last post by ssharlin on June 30, 2022, 10:36:15 PM »

Thank you, Dr. Dubbeldam. It's nice that we can set up both VDW and Coulomb cutoffs individually in RASPA!

7

Input files and parameters / Re: Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

« Last post by David Dubbeldam on June 30, 2022, 10:01:15 AM »

The 'CutOffVDW' should not be different for the gas and liquid phase, otherwise you're using different force fields for them.
The 'CutOffCoulomb' should be set to something slightly smaller than half the box size. This significantly speeds up the computation for the gas-phase since the gas-phase box can be large.
Importantly, both can be set per system (just list them after the 'Box' statement).

8

Input files and parameters / Different cutoff for vapor and liquid boxes in Gibbs ensemble MC

« Last post by ssharlin on June 29, 2022, 08:35:08 PM »

Hi,

I just started learning RASPA and I am trying to set up a Gibbs Ensemble VLE, the previous software I used (MCCCS-MN) allowed me to have a different cut-off length for vapor and liquid boxes. I was trying to use 2 different ones where the box is defined in the simulation input file for Raspa.. but it seems like it only reads it from the Force Field definition sections and can take only a single value for both the boxes. Is there a way to work around that?

9

General / Henrys Constant output

« Last post by bphan on June 23, 2022, 07:46:06 PM »

Hi,
Im having trouble with the output for Henrys Constant. The units are mol/kg*Pa, and for each molecule im calculating it for there are conversions (see attached). When im converting it, to account for the gas, do I have to also multiple by other things? ie the mg/g conversion?

10

General / Re: list of configurational moves in .def file

« Last post by ae213 on June 23, 2022, 06:17:44 PM »

Got it! Thank you so much for your time and clear explanation