Re: ABF Non-Uniform Zcount

From: Joey Farrell (
Date: Tue Apr 26 2022 - 11:38:16 CDT

Hi Victor,

I suppose I don't "want" or "need" uniformity in a strict sense, but I was more using it as a sanity check to ensure that the environment ran successfully.

Because the simulation process is heuristic/stochastic, I guess I would never expect perfect uniformity across all the bins, but I also would not expect it to be so incredibly skewed. Is there any reason I ought to expect strict monotonicity?

Thank you,
From: Victor Kwan <>
Sent: Tuesday, April 26, 2022 9:37 AM
To: <>; Joey Farrell <>
Subject: Re: ABF Non-Uniform Zcount

Hi Joey,

Why would you want the abf histrogram to be uniform?

From: <> on behalf of Joey Farrell <>
Sent: Tuesday, April 26, 2022 12:33 AM
To: <>
Subject: namd-l: ABF Non-Uniform Zcount

You don't often get email from Learn why this is important<;!!BpyFHLRN4TMTrA!-1mxqmP43aQId23lp4JdP1yoR7xaiIeOdf165O1i9kdN9iT1vtcsOSiqNZq1pDMhCkcMsv8YqI0wv91l5fg$>

I was wondering if I can get any insights into potential causes of non-uniform zcount when running an ABF system. Specifically, my .zcount file has the following (abridged) contents:

 12.05 1233990

 12.15 1248322

 12.25 1168793


 15.75 121013

 15.85 87096

 15.95 57720

Please let me know if this is an issue and, if it is, potential ways to go about remedying it. I can provide more configuration information ad hoc.

Thank you,

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