From: Ada Zhan (zyqfrog10_at_msn.com)
Date: Wed May 01 2013 - 13:59:46 CDT
Aron,
I have .colvars.traj files and the output frequency is high enough (every 5ps). The easiest way for me would be to extract the information from .colvars.traj directly and apply them into WHAM by Grossfield.
Thank you!
Chris,
Thanks for your encouragement! I would like to try to write up such kind of code for learning purpose. For now, a well established software is more straight forward and safe for me. :-)
Thanks again!
Best regards,
Ada
Date: Wed, 1 May 2013 14:09:53 -0400
Subject: Re: namd-l: WHAM analysis for Umbrella sampling
From: broomsday_at_gmail.com
To: chipot_at_ks.uiuc.edu
CC: zyqfrog10_at_msn.com; jerome.henin_at_ibpc.fr; namd-l_at_ks.uiuc.edu
Ada,
Do you not also have the .colvars.traj files?
I take Jerome's point about the discreet nature of the data, but if the frequency is far higher than the decorrelation time than it's mostly irrelevant.
On Wed, May 1, 2013 at 1:58 PM, Chris Chipot <chipot_at_ks.uiuc.edu> wrote:
-- Aron Broom M.Sc PhD Student Department of Chemistry University of Waterloo
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