Density homogenization in Multiscale modelling?

Hello, For now, I am following the integrated technique to derive the mass from the smaller scale (microstructure). Is there any better approach to get the mass of a given macro-structure from...

16 January 2021 4,792 1 View

Berry phase calculations using quantum espresso?

Im new to quantum espresso and i wanted to detect the d33 value of a pervoskite crystal. Apart from this I would be nice to obtain the PE loop also. can anyone share the input files for such a...

14 September 2020 6,590 2 View

Is it possible to reuse Toluene after PAH Extraction with soxhlet?

In my lab, we are using Toluene for extraction of PAH from biochar (byproduct of pyrolysis). There are numerous samples to measure. Therefore, to make it economic can we distill toluene from the...

03 September 2020 6,111 5 View

Regarding metagenomic contamination?

We have lab established culture setup of marine synechococcus PCC 7002 sp. and heterotrophic bacteria. Recently we did metagenomic analysis of it (sequencing was done by an outside reputed...

12 August 2020 187 11 View

How can I remove DMSO and DMF from the quantum dot solution?

I have prepared quantum dots using the solvents DMSO and DMF and now I need to dry out these solvents completely without damaging the structure of the quantum dots. Kindly suggest some methods.

06 August 2020 4,890 1 View

How to find complete protein sequences (not partial) from NCBI database?

I want to generate a custom database of translated proteins involved in a particular process and then blast them against my predicted protein sequences from the metagenome . I have downloaded all...

12 July 2020 2,651 1 View

What is the physical significance of order (q) when calculating the Information entropy?

In information theory, the entropy of a variable is the amount of information contained in the variable. One way to understand the concept of the amount of information is to tie it to how...

01 May 2020 6,703 6 View

How to identify a particular gene/gene cluster of interest from a sequenced genome?

We have sequenced Synechococcus sp. PCC 7002 genome. Already the same strain has been sequenced and annotated by many before. Whole-genome map is also available online. The gene of interest is...

17 March 2020 898 12 View

Two different gaussian width in QM/MM Metadynamics?

Is it wise to use two different gaussians for two CVs during QM/MM metadynamics simulations?. Example for 0.5kcal/mol Gaussian height, For CV1 width is 0.3 and CV2 is 0.15. Where both CVs address...

10 March 2020 5,287 3 View

How to do XRD refinement for a compound having (00l) oriented growth?

I synthesized one compound and it is showing (00l) growth with sintering. How can I refine the structure using GSAS?

20 February 2020 9,876 4 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

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 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

Can we distinguish the type of free fluid inside the pelvic and abdominal cavities whether blood or serous fluid using the ultrasound?

during ultrasound examination of acute abdomen, sometimes we see free fluid , can we know the type of fluid ,whether blood or not , using ultrasound only? if yes , what are the sonographic...

01 March 2021 7,476 4 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

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