westpa-users

Dear Westpa experts, I have been running some WE simulations to capture the flux of protein-protein

Hi Shashank, No extra considerations except what you stated. Most of the storage usage would be in

Hi Jeremy, I think I see my error. I was trying to pass in an array where the first dimension was the

Hi Shashank, It's impossible to debug unless we know what exactly you passed to `$

Conversation continued off-forum, I was able to finally setup my WESTPA simulation with 2 pcoords and

Hi Megha, It's hard to tell exactly what is causing this error just from your output snippet, but

Hi Isabel (hope I got your first name right via google search), Recursive bin labels were potentially

Hi Megha, Welcome to the community! 1. The `bstates/` files are a little different for `DL-enhancedWE

Sunhwan, we'd be happy to set something up for you. As a reminder, the data club is only

Hi everyone, some update on this. Hayden, that is a good suggestion and also what I tried in the

Also, thank you Victor for the example script! Best, Schuyler On Fri, Jun 27, 2025 at 4:07 PM Victor

After some tinkering last night, I found that w_run --parallel --n-workers 5 "$@" | tee $

Thanks Jeremy, that change in v2022.12 likely resolved the issue. I don't see where any

Wow, Hayden, really appreciate your detailed answer! Will take a look to everything :) So far I

Hi Shelby, Your westpa configuration binning is still configured for 1D pcoords. In particular, see

Hi Jeremy, Thank you so much for your kind reply, the illustrative picture, and the recommended paper

Hi everyone, This year, we've partnered with MDAnalysis on Google Summer of Code. You can help

Hi all, Just a small update on the situation for future reference. Shelby was able to identify the

Thank you Jeremy for such a quick response. On Wed, Mar 5, 2025 at 1:31 PM 'Leung, Jeremy'

Thank you, Hayden and Jeremy! This is very helpful! Best, Shelby On Friday, February 7, 2025 at 1:56:

Hi Praveen, You will need to define the target state for both dimensions. For the tstate.file

Hi Anand, As far as I know, no one worked on that specific configuration. But I suspect it'll be

Hi Jeremy, Thank you for your reply. It works! Best, Yao On Monday, November 25, 2024 at 2:14:45 PM

Hello WESTPA community, I am using WESTPA/2022.07 and and running the w_bins command. However, this

Hi Shelby! You're passing a string as the reference file. You need to open it as a mda.Universe

Dear WESTPA users: We have posted videos of the tutorials offered back in June 2024 for our WESTPA

I want to remind everyone about the availability of the WESTPA 'data club'. The data club is

Hi Hayden, Thanks for the making PR (and fixes)! We'll review it shortly. Cheers, Jeremy L. On

Hi Sangram, Please delete line 42 in the west.cfg. We will issue a fix in the near future. Thanks,

Hi Chloe, Unfortunately the WESTPA 1.0 (v2020.XX) installation is structured a little differently and