From: Souvik Sinha (souvik.sinha893_at_gmail.com)
Date: Mon Dec 04 2017 - 08:37:09 CST
I have actually performed replica exchange ABF along 2 RCs. I had
considered 7 different windows with different boundaries to calculate the
PMF along the RCs as a general strategy of startification. While mereging,
it was actually merging of all the 7 windows with unique widths along
defined colvars. Is it the reason for the warning? And How serious is this
because I am actually getting all the merged outputs despite the warning?
On Mon, Dec 4, 2017 at 7:33 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> Hi, by "multiple walkers" I presume you mean independent simulations. Did
> you use different boundaries and/or widths between the simulations?
> On Mon, Dec 4, 2017 at 8:33 AM, Souvik Sinha <souvik.sinha893_at_gmail.com>
>> While merging outputs from multiple walkers of a 2D ABF run, I am getting
>> the following warning several times:
>> "Warning: reading from different grid definition "
>> I find it's generating from the header file "colvargrid.h" , but can't
>> understand the reason. Any idea what is going wrong here?
>> Souvik Sinha
>> Research Fellow
>> Bioinformatics Centre (SGD LAB)
>> Bose Institute
>> Contact: 033 25693275
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Contractor, National Institutes of Health, Bethesda, MD
-- Souvik Sinha Research Fellow Bioinformatics Centre (SGD LAB) Bose Institute Contact: 033 25693275
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