Molecular Dynamic Simulation Service

Service Name

 

Introduction Requirements and Quotation
 

1. Large system model building for MD simulation

 

Large system model building for MD simulation is one of our service. We have ability to bulid system as you required and atom number larger than 200,ooo.

 Large scale MD Model building (Number of atom >200,000)

Requirements and Quotation
 

2. Installation and usage guidance on usual MD software

 

Installation and usage guidance on usual MD software. These simulation softwares are widely used in today’s research and industry fields.

Requirements and Quotation
 

3. Functional modifications for Lammps

 

Lammps is a widely used molecular simulation software. It is easy to manipulate. But it is hard to revise the program, for example, you want to add a new interaction potential of atoms. We provide this kind of modification of program.

Requirements and Quotation
 

4.Simulation for nano-size water molecular channels

 

Nano water channel is an import research spot for its appliaction in life science, water purification, and battery indutry. Simulation for nano-size water molecular channels is an special sevice provide here, if you want to cal culate some properties of nano-size water molecuar channels.

Requirements and Quotation
 

 5.Multiphase morphology simulation and microscopic structure analysis of polymer blends

 

We provide multiphase morphology simulation and microscopic structure analysis of polymer blends based on phase field method and Particle method.  Model B, Model H, MD and MC can be choosed.

Requirements and Quotation
 

6.Monte Carlo Simulation

 

 Monte Carlo methods are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. Their essential idea is using randomness to solve problems that might be deterministic in principle. Here we can use Monto Carlo method to simulation the properties of materials.

Requirements and Quotation
 

7.Radial distribution function (RDF) calculation

 

In statistical mechanics, the radial distribution function describes how density varies as a function of distance from a reference particle. It is important in structure analytics. If this need in your work, please conntact us.
Requirements and Quotation
 

8.RMSD calculation

 

The root-mean-square deviation (RMSD) or root-mean-square error (RMSE) is a frequently used measure of the differences between values predicted by a model or an estimator and the values actually observed. The RMSD represents the sample standard deviation of the differences between predicted values and observed values. It is a importan coefficient in simultion.

Requirements and Quotation
 

9.Dielectric constant calculation

 

We can provide dielectric constant calculation for many materials, both organic and inorganic chemicals.
Requirements and Quotation
 

10.FFT transformation, structure factor analysis

 

Fast Fourier transform(FFT) is a valuebale method to calculate the structures in k space.  The character of structruce can be  represented by structur factor, which is only related to structrure of system. If you want to learn the properties in K space, please connect us.

Requirements and Quotation