Can anyone tell me how to solve the A level alert in checkcif [Alert: Strange C-O-H Geometry (C-O > 1.45 Ang)….]?

More Dhrubajyoti Mondal's questions See All

How to perform Gaussian optimization for a polymeric structure?

I am trying to perform Gaussian optimization of a polymeric structure with 250 atoms. It is made up of only C and H atoms with several aromatic phenyl ring interlinked by C=C. Every time I am...

04 January 2021 9,616 2 View

Can I calculate discharge of streams/ watersheds in GIS without field data?

I am required to do a project where I have to calculate discharge of streams/ watersheds in a high altitude area with extremely treacherous terrain. Will it be possible to achieve this objective...

27 December 2020 9,101 5 View

If one publishes in a journal with impact factor >1.4 and which is not included in NAAS list of journals, will the paper be equally valued by ICAR?

I understand the difference between NAAS score and Impact Factor but is it okay to publish in a non-NAAS, high IF journal? How will it be valued in ICAR interviews and related recruitments?

10 September 2020 7,575 3 View

How can I perform sensitivity analysis using R?

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05 July 2020 1,963 1 View

We have some proteomics data from 2017 and 2018 for which the raw files are missing, but we have the processed raw data. Is the data publishable?

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14 June 2020 6,064 1 View

How to calculate absorption coefficient from UV-Vis absorption data?

absorption coefficient values are required for Tauc plot

08 June 2020 993 3 View

Why second stage juveniles are used for DNA extraction from nematode for identification purpose? Can I use female or male for the same purpose?

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26 March 2020 7,419 3 View

Is there any alternative cheaper TaqMan universal master mix available in the market other than Thermo with similar sensitivity?

I am looking for a cheaper TagMan master mix for qPCR. I use FAM labeled primers for gene expression, does anyone have any suggestions

17 March 2020 1,105 2 View

What is the effect of Bejan number on heat transfer applications?

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27 December 2019 6,088 3 View

Is range of the induced vector measure of a Riemann-Pettis integrable function relatively compact in X?

A function $f\in X^{[a, b]}$ is said to be Riemann-Pettis integrable if $x^* f$ is Riemann integrable for each $x^*\in X^*$ and if for each interval $I\subset [a, b]$, there is a vector in $x_I\in...

27 December 2019 7,532 9 View

Why Austenite grains in steel show much more twinning than ferrite grains?

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02 March 2021 728 2 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

26 February 2021 8,480 3 View

How to replicate the well conditions of a crystal hit with 20%(w/v) isopropanol?

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25 February 2021 9,761 1 View

How to combine two geometries in LAMMPS ?

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17 February 2021 5,884 2 View

Is there a way to tell based on appearance which protein crystal should diffract the best?

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09 February 2021 5,155 5 View

Electron density difference maps(Fo-Fc): what is the meaning of negative densities (red blobs)?

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06 February 2021 2,847 2 View

How to mesh complex geometry?

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05 February 2021 6,379 5 View

Please recommend me the proper steps (blocking method) to generate Hexahedral mesh of the following geometry inside ICEM-CFD?

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02 February 2021 888 1 View

Should the Ice 1h crystalline structure be lost during equilibration process in LAMMPS?

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26 January 2021 9,603 11 View

How to find nature of extremum of a functional? what are the mathematical prerequisites to understand it?

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25 January 2021 7,703 3 View

Matthew R. Rowles

Check the positions of the atoms to which the error points. Are they supposed to be bonded together? If they are, it looks like they're too far apart. If not, they might be to close together.

Daniel Lundberg

Hi, Dhrubajyoti Mondal!

My guess, without having the actual file to look at, is that the hydrogen is misplaced. Have you added an incorrect HFIX command perhaps? Is it possible that the structure is deprotonated on this position? It is hard to say more without more detailed information, I am afraid.

regards,

Daniel