Re: Colvar Error

From: Souvik Sinha (souvik.sinha893_at_gmail.com)
Date: Mon Dec 04 2017 - 12:34:36 CST

Ok, thanks.
On 4 Dec 2017 23:49, "Jérôme Hénin" <jerome.henin_at_ibpc.fr> wrote:

> If you are merging different windows into a new, larger grid, this warning
> is perfectly normal.
>
> Jerome
>
> 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?
>>
>> Regards
>> Souvik
>>
>> On Mon, Dec 4, 2017 at 7:33 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
>> wrote:
>>
>>> Hi, by "multiple walkers" I presume you mean independent simulations.
>>> Did you use different boundaries and/or widths between the simulations?
>>>
>>> Giacomo
>>>
>>> On Mon, Dec 4, 2017 at 8:33 AM, Souvik Sinha <souvik.sinha893_at_gmail.com>
>>> wrote:
>>>
>>>> Hi,
>>>>
>>>> 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?
>>>>
>>>> Thanks.
>>>>
>>>> --
>>>> 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
>>> http://goo.gl/Q3TBQU
>>> https://github.com/giacomofiorin
>>>
>>
>>
>>
>> --
>> Souvik Sinha
>> Research Fellow
>> Bioinformatics Centre (SGD LAB)
>> Bose Institute
>>
>> Contact: 033 25693275
>>
>
>

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