Question about merging MW-eABF

From: René Hafner TUK (
Date: Fri Feb 12 2021 - 07:08:21 CST


    I have ran multiple setups of MW-eABF with 4 replicas.

    The namd ug states at
    that one has to merge the results together using the tcl script

    Do understand it correctly that this is only necessary when using
    the Zheng/Yang estimator of the free energy

    but not the CZAR estimator where this is automatically done via the
    "shared on" flag or does this sharing on only reflect for the
    standard abf output files?

    It confuses me a bit.

    Checking  one of my setups with 4 replicas ran for 20.000.000 steps
    with timestep of 2fs -> in total 160ns.

     When calculating the number of counts in the replica0.zcount file I
get a sum of 19kk (~20kk, I did not use expandBoundaries here)

     While the  replica.count file results in ~80kk counts (-> already
merged results)

If I still need to merge I am missing the single czar files for the
replicas 1-3.

Are those only saved with the option `*writeCZARwindowFile **on`?*

Kind regards

Dipl.-Phys. René Hafner
TU Kaiserslautern

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