can i change the value in tstate file between we iterations (just for tutorial purposes)

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Ibrahim Mohamed

Aug 29, 2023, 5:59:50 AM8/29/23
to westpa-users
i tried the na cl association tutorial with different starting structure and when i tried to to w_succ nothing appeared (except for this 
# successful (recycled) segments
# column 0:    iteration
# column 1:    seg_id
# column 2:    weight
# column>2:    final progress coordinate value)

so i thought if i increased the value in tstate file and run w_succ again it will produce output, but nothing happened. 

So is there a way to change the value in tstate file between we iterations without rerunning the whole iterations again?


Leung, Jeremy

Aug 29, 2023, 9:56:57 AM8/29/23
Hi Ibrahim,

You will have to use w_states, but that would not affect the recycling events that already occurred in the previous iterations (which is what w_succ is reporting).

I suggest using w_ipa (and/or w_assign and w_direct) and modify/define your state definition within that framework. Follow Tutorial 7.4.


Jeremy M. G. Leung
PhD Candidate, Chemistry
Graduate Student Researcher, Chemistry (Chong Lab)
University of Pittsburgh | 219 Parkman Avenue, Pittsburgh, PA 15260 | [He, Him, His]

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