Atoms

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How to convert pdb file to clavulanic acid pdbqt file with autodocktools?

Hi everybody. Im working with clavulanic acid in autodock tools, but when I wish convert file pdb to pdbqt, autodock tools no recognize my clavulanic acid pdb file. It show me error,...

24 October 2022 8,485 2 View

How the thickness of dielectric substrate (in simulation) influence to simulated results in CST?

Dear all, I am making the all-dielectric metamaterial structure, and got trouble with the input thickness for dielectric substrate (e.g. sapphire). When I change the thickness, the noise (Fabry...

19 October 2022 5,992 0 View

How to use Fourier Transform in Excel?

If we have data such as time (s) and Knock sensor Signal (V), how can we convert them to Frequency and Amplitude?

05 October 2022 3,074 3 View

What is the effect of parameter U on band structure within non-spin polarized DFT+U calculation?

Hello and hi all, Within DFT+U calculation, what is the effect of parameter U on the band structure of a material in the non-spin polarized calculation (or paramagnetic phase. It is assumed that...

05 October 2022 7,392 1 View

What is most accurate way to measure sample surface temperature, RT to 200C ?

So I need to calibrate sample temperature on a small sample heating stage, ~1.5cm diameter. The heater has built-in thermocouple control, but substrates must be mounted on magnetic steel pucks...

02 October 2022 5,654 5 View

Should a python Particle in Cell code become a paper?

Dear all, after a quite long project, I coded up a python 3D, relativistic, GPU based PIC solver, which is not too bad at doing some stuff (calculating 10000 time steps with up to 1 million...

30 September 2022 4,338 4 View

Gold thickness deposited by DC sputtering for catalytic growth of silicon nanowire ?

I wanted to grow the n and p type silicon nano wire on a silicon substrate using conventional chemical vapor deposition. I can deposit gold nano particles for the catalyst using DC sputtering....

24 September 2022 9,012 1 View

Magnetic field calculations using SIMION?

Hi has anybody done magnetic field calculations using SIMION? we are trying to simulate the magnetic field around a Mu metal and its effects on electron trajectories in a ToF tube. thanks

23 September 2022 5,877 0 View

How do you select a specific wavelength to obtain analyte concentration on emission spectroscopy? Why can you choose multiple wavelengths?

I thought that selecting the wavelength of the highest emission intensity was out of question, but sometimes assesment of concentration happens on other wavelength. I guess differentt results are...

14 September 2022 3,911 2 View

How can I calculate the number of electrons involved in the adsorption mechanism of a quasi-reversible reaction?

In the relevant electrochemical system, both Ox and Red species are electroactive and based on the scan rate equations, the mechanism is adsorption-controlled. According to the pH equations, the...

12 September 2022 4,995 4 View

Bulk Optimization of Zeolite using VASP?

I am trying to optimize zeolite bulk structure with some of the silicon atoms being replaced by Al in VASP. But it's not converging and the job stops after 1 iteration. There is no error message...

06 September 2022 9,498 3 View

In Plastic Scintillator, why is the concentration of wavelength shifter in is typically one tenth of primary fluorophore??

The concentration of primary fluor is higher than around ten times of wavelength shifter (secondary fluor). What the main reason behind this?

04 September 2022 2,594 2 View

What is the method that can be applied to a cnc turning machine to detect wear on the cutting tool ?

In the process of cutting the workpiece using a lathe, the cutting tool is an important thing to note, but it is difficult to know if the cutting tool will wear out. Therefore, it will be easier...

03 September 2022 9,188 3 View

Why some Schiff-base chemosensors exhibit highly selectivity towards Cr3+ only?

Dear colleagues, I received this question from a reviewer: Among different metal ions and anions, why Question: the chemosensor exhibit high selectivity towards Cr3+...

03 September 2022 3,196 3 View

Can variable range hopping electrical transport occur in materials at high temperatures?

There are some reports publishing VRH transport of metal oxide electro-ceramics at high temperature which is greater than 300 K. While VRH is usually applied at low temperature to describe hopping...

02 September 2022 4,379 2 View

What is the best combining rule for Buckingham potential?

I am trying to develop force field parameters for an energetic materials. For vander walls force I have chosen Buckingham potential. What combining rule should I use for cross-term (heteroatom)...

29 August 2022 8,474 2 View

Stability of Ion-associated complexes in aqueous solution with increasing temperature ?

Is it possible to break an ion pair or ion associated complex in aqueous solution by heating or boiling ?

28 August 2022 9,100 0 View

Is CCSD(T)-F12//aug-cc-pVTZ single point energy calculation possible in ORCA?

26 August 2022 6,976 1 View

How to derive ab initio potential in Orca?

In Orca we can do the relaxed or unrelaxed scanning of any particular internal coordinates (bonds, angled, dihedral). But in output after the optimization we get the energy of the total system....

20 August 2022 1,442 3 View

How is the nomenclature of different Force Fields being done ?

I want to understand the idea behind suffix numbers or letters of Force Fields such as AMBER94,AMBER96,AMBER99,AMBER99SB,AMBER99SB-ILDN,AMBER03 ,AMBERGS ,CHARMM22, CHARMM27, CHARMM36, GROMOS...

19 August 2022 7,983 3 View

Is [TFSI] an anion with high polarizability?

It is known that anions of lower charge density are more polarizable. For anions having the same charge, the larger anion is polarised to a greater extent (F– < Cl– < Br– < I–). Then, is...

15 August 2022 9,758 1 View

What the BP of Se2I2?

It's nowhere to be found. I would, in general, be very interested in a comprehensive list/table of inorganic iodide, chloride and bromide BPs.

05 August 2022 8,672 1 View

Calculation of n and k from GaN/Sapphire thin film reflection measurements?

I would like to calculate the n and k of an approximately 1410 nm thick layer (GaN) deposited on a sapphire substrate by MOVPE at 1050 C, I have the reflectance spectrum of R = f(lambda) and the...

31 July 2022 6,151 0 View

Psfgen package cannot recognize changed protonation state ASPP in vmd. How to change ASP to ASPP and generate PSF file?

Tool : VMD Sequence : VGQVVLGWKVSDLKSSTAVIPGYC Building coordinate file without hydrogen : mol new pep1.pdb set s [atomselect top protein] $s writepdb ubqp.pdb Building PSF : package require...

28 July 2022 4,478 3 View

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