westpa-users

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

Hi Jeremy, Thank you for your advice. Indeed there was a problem with md simulation in segment 30.

Hi Anthony, Glad to hear you are working on resolving this bug. It's not a major problem for my

Okay thank you for this suggestion. Yahoo Mail: Search, organise, conquer On Mon, 13 Nov 2023 at 11:

Hi Chloe, When you're defining states, each bullet point should be [1st dim, 2nd dim] to specify

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

Hey Ibrahim, The bins must be set to be increasing from negative to positive. Negative infinity can

Hi Jeremy, Thank you for adding the feature and for letting me know! Best, Jonathan On Friday,

Sorry, I forgot that you'll also need to remove the `iter_000037.h5` from your `traj_segs`