Is there any open access (or paid) supercomputing facility where I can submit DFT calculations (VASP , QE) ?

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Monte Carlo simulation?

Hi, i am conducting a Monte Carlo simulation for my new distribution but the MSE values are increasing while the sample size increase, does any experience this issue before and what should i do...

22 February 2021 3,680 4 View

Is There are any idea to achieve H NMR signals for swollen compound ??

the samples are not completely soluble - just swelled the solvents that's mean the sample may be partially soluble any suggestion, please

16 February 2021 8,801 3 View

Does diseases like fungal,bacterial etc of rice plant is different from nutrient deficiency diseases?how deep learning is used except classification?

can any one suggest me other than classification, how deep learning technique can be used in plant disease detection in rice plant? could a research work continued from fungal,bacterial...

07 February 2021 470 2 View

Are there any papers that deal with the effects of climate change on the pollination in Tropical orchids?

There are a few papers dealing with the effects of climate change on the pollination of European orchids, but I wonder if similar studies have been carried out in the Tropics.

04 February 2021 1,818 4 View

How to report path analysis / SEM with Yuan-Bentler correction from R output?

Dear all, I am currently writing my master thesis where I am analysizing my data using path analysis and SEM in R (lavaan package). Now that I like to write up my results, I am struggling with...

04 February 2021 8,993 2 View

Without using a course aggregate why the topic is named as Textile Reinforced Concrete? & why not it is named as Textile Reinforced Mortar Cement?

Dear Researchers, In Textile Reinforced Concrete is a novel construction material consisting of a cementitious binder and a textile reinforcement. Without using a course aggregate why the topic...

24 January 2021 2,654 9 View

What is the use of vaccination without follow-up tests for assessing the corresponding antibodies ?

Shouldn't every individual who takes COVID-19 vaccination undergo periodic review to the study the state of corresponding antibodies? Individuals who do not produce any symptoms of COVID-19 after...

23 January 2021 6,170 2 View

Is there a way to get rid of TEA in a TLC plate in order to do proper staining?

Dear colleagues: I have been trying to establish a few HP-TLC methods in the lab. In general, for quantification purposes, I prefer CuSO4+acid charring, to primuline staining. Lately I have been...

20 January 2021 9,019 1 View

What is corrct way to define ports when simulating FSS and surface waves in CST?

I need to simulate a mushroom FSS and I'm struggling with the ports. What's the correct way to define them? Should I construct a proper SMA connectors, or is it enough to put a waveguide ports...

19 January 2021 6,590 4 View

In a xrd pattern how to check if any of the peak is due to presence of super lattice(SL)? Any conditions to check & confirm SL peaks?

I have a xrd pattern, in that i suspect that one of the peak may be due to SL, i want to understand how to confirm it or reject it

07 January 2021 5,534 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

How to resolve a corrupted .odb file?

Hello. I run my Abaqus simulation in the supercomputer and once it's done, I copied the result (odb file) into my local computer using winSCP. But I faced a problem to read that file (see...

08 February 2021 6,198 3 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Why VASP MD Crashes with ALGO = Fast ?

Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...

25 January 2021 9,876 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View