Any way to get a value of electron density function for an arbitrary point in space from an ORCA .gbw file?

Kateryna Yablochkova @Kateryna-Yablochkova

23 June 2023 0 1K Report

There are many free programs that can visualize the electron density (D) from the info in a .gbw file and sketch nice diagrams, but is there any simple way to generate a raw .txt or .csv file with x,y,z coordinates in space and the corresponding values of electron density?

Badges
Science topic

Similar topics
Filing

More Kateryna Yablochkova's questions See All

Gough-Tunmer model analogue for math?

The Simple View of Reading formula presented by Gough and Tunmer in 1986 is: Decoding (D) x Language Comprehension (LC) = Reading Comprehension (RC). Is there existig anything similar for math...

08 February 2024 9,099 2 View

Why PLS-SEM shows non-significant factor loadings for a questionnarie items, while in CFA same items have significance level 0.000?

I'm dealing with mediation model with latent factors. Before I conducted CFA on my data and all items loaded significantly to the factors. But then I decided to use PLS-SEM for studying mediation,...

30 October 2023 2,825 5 View

Does participatory journalism make social problems visible in backsliding democracy?

I am collecting expert opinion for the research.

19 December 2021 8,682 4 View

Does anyone know the quickest way to convert LC-MS raw data in netcdf format for the further analysis with R xcms?

I have data from analyzed plasma samples by UHPLC-MS, and when I open them with Bruker, it permits me to extract and convert the files only one by one. Do you know any free software that can be...

13 December 2021 3,796 1 View

Can you help me to find a publication "The grading of dispersal types in plant communities and their ecological significance"?

Dansereau, P. ; Lems, K. The grading of dispersal types in plant communities and their ecological significance 1957

30 May 2020 8,311 0 View

Can you help me to find a publication on Catopochrotides termitophilus by Kieseritzky & Reichardt, 1936?

I'm desperately seeking of this article in pdf. Just need to refine the information on ecological features of Spaniophaenus (valid name of this species). Kieseritzky, V. and Reichardt, A. 1936....

22 January 2020 771 3 View

What do you think about zero-waste lifestyle and a stable development of urban ecosystems? How this can influence on biota of natural habitats?

I'm interested in some thoughts on the questions. Especially on the impact of this lifestyle and reduce of emissions of plastic waste on insect communities. Because now we are using long-term...

31 July 2019 4,005 8 View

Do o need to isolate nuclei for X-ChIP?

Hello, I am improving my X-ChIP protocol (x stands for DNA crosslinked to proteins with formaldehyde). In my protocol I do not isolate nuclei. I just use the whole cell lysate prepared with a...

01 July 2018 7,260 3 View

How do I process proteins after co-IP?

Good time of the day, I need to perform co-IP (and X-ChIP with the same targets and antibodies) For co-IP i used Pierce IP/co-IP kit (#88805). E.g. that one that uses antibody crosslinked to...

04 June 2018 1,040 5 View

Does anyone know the method of nuclei isolation from mamalian cells?

I need to isolate fraction of nuclei from rodent brain and liver. Fraction must be free of ER, other membranes, mitochondria etc. (or with trace amount of other cell organelles). Can anyone help?...

18 February 2018 9,653 5 View

How can I prepare virus for a TEM or SEM imaging?

I have virus (viral hemorrhagic septicemia virus) in suspension and the experiment will not involve cells. What level of TCID50 is preferred?

11 August 2024 3,115 1 View

Which Scopus Journal provides the most affordable fees?

"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....

10 August 2024 8,621 1 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How do I replace a file with a more recent version of a paper that was uploaded to ResearchGate?

The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...

07 August 2024 9,934 3 View

How to solve g_mmpbsa error?

Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out

07 August 2024 6,066 0 View

Is there anyone with experience in TEM analysis who can assist with a manuscript for an upcoming journal?

Hello dear colleagues, We have prepared a manuscript on NiTi-based alloys and are seeking a second opinion on our current TEM results. If you are a Ph.D. holder with experience in TEM and have...

07 August 2024 9,563 0 View

How do you delete a duplicate pdf for the same paper on ResearchGate?

The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.

07 August 2024 9,508 1 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

Could you please suggest methods to compare free protein and immobolized protein binding properties?

I have an antibody binding generic protein and I need to compare its activity in a free and immobolized form. I understand that there are a number of methods to determine Kd value of a free...

05 August 2024 5,311 0 View