How to measure the cavity present in an organic molecule ?

Dear researcher, I wish to learn how to measure a cavity or cavity like arrangements present in an organic molecule. For proteins, many more online websites and softwares were available to...

07 August 2019 773 3 View

How to find dissociation energy for an organic molecule or dye doped metal ligand using Gaussian 09?

Dear Researchers, I have prepared an organic molecule combined with a dye. When it is experimentally exposed to sunlight (Visible or UV), what could be its stability or dissociation. I wish to...

04 May 2019 8,021 4 View

Information required about Crystal and Materials studio softwares to study material properties?

May I request any of our research gate mates to tell me the details about the Crystal 09 and Materials studio softwares which are required to calculate material properties? Give me the detail...

05 June 2018 9,198 0 View

Gaussian error termination while doing PBS freq calculation, can anyone help to overcome this?

Dear all, I tried to run Gaussian calculation for Graphene layer from the test file and have successfully optimized it. While I try to calculate the frequencies and other orbital analysis...

04 May 2018 9,953 1 View

PBC calculations are meant for solid state calculations instead of gas phase of any molecules or only crystalline materials?

Dear all, I have a basic clarification regarding PBC calculations. Generally when we perform Gaussian calculations it will be in gas phase. My question is that PBC calculations meant for crystal...

04 May 2018 8,026 1 View

What is the method to obtain bond lengths and bond angles from powder xrd data?

Dear all, I am working with powder samples which are synthesized and some were purchased directly. In this regard, I use Gaussian 09 software to find optimized parameters like bond lengths and...

07 August 2016 3,242 10 View

How to complete dual dihedral PES scan simultaneously with having redundant coordinates?

Hi all, I have done previously PES scan by simultaneously rotating two dihedrals and have got the gaussian scan grid. Now, I wish to know that using opt=modredundant I have tried to run scan again...

06 July 2016 7,757 4 View

How to overcome this problem in sharing number of processors of a cpu?

Dear all, I am using a serial version of Gaussian 09 in my institution. In this regard, I want to share multiple processors for my optimization, when I am trying to do so while submitting the job...

06 July 2016 6,437 1 View

How can I overcome negative frequencies that occur during Gaussian calculations?

How can I overcome negative frequencies that occur during Gaussian calculations?.

07 August 2015 3,684 4 View

Can anyone kindly suggest how I can calculate the thermodynamic properties for a molecule?

Which software helps us to do the same?

02 March 2015 8,286 11 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...

02 March 2021 1,830 3 View

How can the modification of garden soil cause global warming?

Hello, I am working on a soil project and I found a primary research article that tests how the modification of agricultural soil can cause global warming, using a thermal collector, however I...

02 March 2021 7,161 3 View

Which SAR dataset to use for generating coherency matrix and performing target decomposition (Description) ?

Working on chandrayaan-2 DFSAR data, there are three datasets available: 1) Slant range image data product: The slant range complex image file. Each pixel is represented by two 4-byte floating...

02 March 2021 8,481 3 View

Does anyone know how to plot my station to a section plot on Ocean Data View (ODV)?

I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...

01 March 2021 3,610 1 View

How UAV or drone can be beneficial to better estimate crop yield?

As we know, crop yield estimation has been done traditionally with farmer's expert knowledge, deductive sampling in representative areas, and remote sensing with satellite imagery. Farmer's Expert...

01 March 2021 3,468 3 View

Which bacteria are suitable for quorum sensing screening?

I want to find a quorum sensing inhibitor from plant extracts. Klebsiella pneumoniae, Moraxella catarrhalis, Staphylococcus aureus, and Streptococcus pneumoniae. I looked for these strains...

01 March 2021 7,675 3 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

How can I convert .vesta file to a .cif file?

I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I...

28 February 2021 4,966 3 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View