From: Joey Farrell (jpfarrell_at_uchicago.edu)
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,
Joey
________________________________
From: Victor Kwan <vkwan8_at_uwo.ca>
Sent: Tuesday, April 26, 2022 9:37 AM
To: namd-l_at_ks.uiuc.edu <namd-l_at_ks.uiuc.edu>; Joey Farrell <jpfarrell_at_uchicago.edu>
Subject: Re: ABF Non-Uniform Zcount
Hi Joey,
Why would you want the abf histrogram to be uniform?
________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of Joey Farrell <jpfarrell_at_uchicago.edu>
Sent: Tuesday, April 26, 2022 12:33 AM
To: namd-l_at_ks.uiuc.edu <namd-l_at_ks.uiuc.edu>
Subject: namd-l: ABF Non-Uniform Zcount
You don't often get email from jpfarrell_at_uchicago.edu. Learn why this is important<https://urldefense.com/v3/__http://aka.ms/LearnAboutSenderIdentification__;!!BpyFHLRN4TMTrA!-1mxqmP43aQId23lp4JdP1yoR7xaiIeOdf165O1i9kdN9iT1vtcsOSiqNZq1pDMhCkcMsv8YqI0wv91l5fg$>
Hello,
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,
Joey
This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST