# Questions tagged [molecular-dynamics]

Molecular dynamics (MD) is an approach used for simulating dynamic processes through successive integration of Newton's equations of motion.

330 questions
Filter by
Sorted by
Tagged with
9 views

### Autocorrelation functions - haven ratio

I'm studying Haven coefficients (I created similar question but with MSD). Right now I have question referring to calculating haven ratio using velocity-velocity autocorrelation functions. What I have ...
24 views

42 views

### Why fibers go to the liquid/liquid interface instead of staying in the bulk phase?

I have an ionic liquid solution phase and an organic phase. They are immiscible. When I place a small piece of nylon fibre in the liquid it always goes to the liquid/liquid interface instead of ...
19 views

### Visualize sound propagation in molecular dynamics?

I am simulating a simple Lennard-Jones fluid confined between two fixed walls and I am analyzing the autocorrelation function of the velocity along the direction of the confinement (normal to the ...
28 views

### Determination of Intermediate Scattering Function in numerical simulation

The Fourier transform of single particle density : $$\rho(\textbf{k},t)=\int\rho(\textbf r,t)\exp(-i\textbf k.\textbf r)d\textbf r=\sum_j \exp(-i\textbf k.\textbf r(t))$$ The Intermediate Scattering ...
15 views

### Calculating shear amplitude for molecular dynamics

I’m working on a molecular dynamics simulator and want to find shear amplitude. How could do I so when particles are moving randomly? The simulation is 3d, I know some stuff about shear anplitude. I ...
32 views

### Normal Force - What if I stepped on a molecularly frozen object? [closed]

I’ve been trying to understand normal force on a molecular level, and I’ve come across the idea that atoms are connected to each other by forces that act like springs. You step on the floor; the floor ...
13 views

### Raman Rotational Effect for Diatomic Molecules

I have a doubt about Rotational Raman effect phenomena. As we know for Rotational effect the heavier of the two isotopes the band levels goes down between the two (which is most heavy). So say for H2 ...
73 views

### Berry connection in condensed matter vs. molecular dynamics

In principle, a connection is totally arbitrary. Berry connection is not the connection, but rather it is simply a connection that is physically motivated. That is, mathematically, we could connect ...
39 views

5k views

### Why aren't Runge-Kutta methods used for molecular dynamics simulations?

One of the most used schemes for solving ordinary differential equations numerically is the fourth-order Runge-Kutta method. Why isn't it used to integrate the equation of motion of particles in ...
59 views

### What forces act on an element taken in a body which is subjected to no external forces?

Consider a block (rigid) which is lying on a table. If we take a differential element in the block and try to draw its Free-body diagram, will there be any forces other than gravitational force acting ...
412 views

### Why do two molecules of an element attract each other?

I was thinking about molecular attraction and a question suddenly struck in my mind which is 'Why do two molecule of an element attract each other?' The answer is easy when we discuss about compound ...
2k views

### How does the wringing of gauge blocks make them stick together?

I was surprised to learn about gauge blocks and how you stick them together. The blocks have very smooth surfaces and still they stick by wringing ( https://youtu.be/2lOOl3VxOtE ). One speaks of ...