I would like to know the algorithm for calculating molecular connectivity from the geometric distance matrix?

09 September 2018 0 8K Report

I would like to not have to use a software program such as ALLPATH or molden etc as a black box.

Badges
Science topic

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 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

Build an orthogonal box in ASE?

Hello, I was wondering the best way to build an orthogonal box filled with a defined crystal structure in ASE. I know it could be easily done in LAMMPS, but I guess it is also doable in ASE. The...

21 February 2021 5,899 4 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

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