Is it correct to convert from a steady state WE to equilibrium WE if no segment reached the target state?

[Ibrahim Mohamed]

Greetings,

I was running a steady state WE simulation and then thought that i need to do an equilibrium WE. Is it correct to change from steady state to equilibrium if no segment reached the target state?
if it is correct, the only change will be in the command of w_init by removing the --tstate-file from the command, right?

Thanks

[Daniel Zuckerman]

Ibrahim, I don't know about the implementation, but you're right that if no segment has reached the pre-set target, then all those existing segments should be perfectly valid for 'equilibrium' simulation.  As you probably know, this just means that the system will relax toward equilibrium, not that the data can be assumed representative of equilibrium without careful testing.

Perhaps someone else can chime in about the correct implementation for you.

--Dan Zuckerman

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Subject: [EXTERNAL] [westpa-users] Is it correct to convert from a steady state WE to equilibrium WE if no segment reached the target state?

 

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[Yang, Darian T]

Ibrahim,

 

You can use w_init if you’re starting a new simulation, thus generating a new h5 file and preparing the first iteration using the specified bstates w/ or w/o tstates. If you want to continue your current simulation with an adjustment to the tstates, this should be possible using w_states. So, you could try replacing the current target state with no target state, which should then update upon the next iteration.

 

Best,

Darian

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