Docking of a drug molecule to a protein in Autodock.

04 May 2017 9,018 1 View

Is it possible to do molecular dynamics in Gaussian 16?

Gaussian 16 direct calculation of molecular dynamics.

02 March 2017 2,124 1 View

I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed?

02 March 2017 6,344 1 View

What is the chemical structure of actylcholine?

What is the structure of acetylcholine?

02 March 2017 9,064 0 View

What information can we get from ADMP calculation using Gaussian 09W?

What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?

31 December 2016 8,456 1 View

Raman spectra citalopram hydrobromide

Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?

09 October 2016 4,119 2 View

Is there any references for IR spectra of Is there any references for 1,5 dihydroxy 9,10 anthraquinone? The IR spectra is needed?

Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.

07 August 2016 3,063 2 View

Is there any reference for the ir spectra of 1,5 dihydroxy 9,10 anthraquinone?

IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone

07 August 2016 2,337 0 View

MP2 SCRF

I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...

31 December 2015 227 0 View

Any advice on Proton transfer (shuttle)?

How ground state and excited state Proton transfer (shuttle) in keto-enol tautomerism is done with Density Functional Theory using Gaussian 03/09? Please give some references.

11 December 2015 1,660 2 View

How to model the battery pack in PSIM or PSCAD?

Hello, I have simulated a single battery cell using Thevenin equivalent circuit. For a battery pack, I have a large number of cells connected in series and parallel connections. Is there any way...

28 February 2021 2,116 1 View

How to find the right number of integration points in second order 3d finite elements?

I am familiar with finite element simulations and numerical schemes like the Gauss Legendre quadrature. I also know that the Gauss integration yields exact values for polynomials up to degree 2n-1...

27 February 2021 6,818 3 View

High aspect ratio hexahedral mesh optimization solver?

I am interested in evaluating mesh optimization solvers that converge to high aspect ratio unstructured hexahedral grids. In other words, I am interested in a solver that optimizes warpage,...

26 February 2021 7,279 2 View

Anyone with some Transgenomic Wavemaker software? Seeking help from the chromatography community?

I am trying to seek out some Transgenomic Wavemaker software (happy to purchase a computer too) to operate a fraction collector. The only way to connect to the fraction collector so far is to...

23 February 2021 9,181 1 View

How to validate regridding results of environemental data to higher spatial resolution in R?

I am working with several continous, environmental marine datasets at varying original spatial resolutions. My aim is to regrid each dataset to one common, high resolution grid. I am currently...

22 February 2021 2,290 2 View

The Role of Town Planners in CAV Use?

Colleagues and I are about to begin a project investigating the role of town planners and local authorities in establishing the introduction of connected and autonomous vehicles (CAVs). What...

21 February 2021 2,247 3 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 calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

Assistance in finalizing and publishing an article on human resource management in forestry?

Dear colleagues! We have prepared an article on the current status of human resources potential of municipal state forest management institutions of Kazakhstan. Since this is my first experience...

16 February 2021 8,611 3 View

Pile-Raft connection?

Greetings, I was wondering what is the optimal way to connect the reinforcement at the top of the pile (the part that connects to the raft foundation): -The pile bars are left straight and...

16 February 2021 2,007 3 View