westpa-users

Dear Jeremy, Do you have any available example of ZMQ for GPU , tho? I have been trying to use the

Hi Shelby, The format is very similar to that of what you do for MAB (Tutorial 7.6), except when you

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

Hi Antryg, Sorry for the late reply. I'll address each error message one by one. 1) Sometimes,

Hi Antryg, v2022.08 should be on PyPI and most of the builds should be on conda. (Anaconda servers

Hi Jeremy, Thank you for your help. The problems were resolved. Thank you for your suggestions for

Thanks Darian! I fixed the indent and now it's working. On Monday, March 18, 2024 at 6:12:37 PM

Gotcha, sounds good. The script can be found here: https://github.com/wryu94/haMSM_script/tree/main

Hi Nell, Thank you for your question! The w_bins command reports bin occupancy at the first frame of

Thank you so much Dan and Lillian for offering help. I will talk to my PI about this. Meanwhile, I

Hi Lillian and Jeremy, Thank you for your input. I will post this as a GH issue and discuss it over

Hayden, thanks. You make a good point. --Dan From: westpa...@googlegroups.com <westpa-users@

Hi Jeremy, Thank you so much for all the help! I'll read up on steady state simulations and

Ibrahim, You can use w_init if you're starting a new simulation, thus generating a new h5 file

Hello, Create full trajectory movies in WESTPA 2.0 can be accomplished with the westpa.analysis

Hi Hayden, I hope you had a nice Thanksgiving! We are just getting back into things after the