From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Mon Dec 04 2017 - 12:19:31 CST
If you are merging different windows into a new, larger grid, this warning
is perfectly normal.
On 4 December 2017 at 15:37, Souvik Sinha <souvik.sinha893_at_gmail.com> wrote:
> 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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