Wenqiang Liu

6 Questions 20 Answers 0 Followers

Questions related from Wenqiang Liu

How to generate a random polymer based on the monomers for molecular dynamics simulation?

Hello, I need to build a polymer molecule for my molecular dynamics simulation. The target molecule is a random polymer composed of two monomers randomly connected with each other. I know...

14 December 2022 1,379 8 View

Is molecular dynamics simulation able to reveal the difference between epimers?

I want to do molecular dynamics simulation of polymers. The polymer is composed of monomers and the monomers have different type of epimers. Is molecular dynamics able to reveal the difference...

19 November 2022 8,663 2 View

How to get a message when the job on the HPC arraged by TORQUE management system is terminated unexpectedly??

Hi, to the best of my knowledge, the TORQUE system should be the most widely used job management system in the fields of high performance computing including molecular dynamics simulations and...

24 May 2019 9,422 2 View

How to plot these two 3D pictures in Gnuplot?

Dear everyone, I have tried to plot the picture like the first attachment using a text file. The structure of the file is like: #Time Energy Nd 1 0.1 2 2 0.1 4 3 0.1 5 1 0.2 9 2 0.2 10 3 0.2...

19 August 2016 8,665 8 View

How can I convert ions/cm2/s into dpa/s?

Dear everyone: The ion flux and the damage of the material are converted directly in many publications. But I do not know how. So is there anybody familiar with this filed and tell me how to...

01 September 2015 8,596 7 View

What kind of atoms should be considered as sputtered atoms during a molecular dynamics simulation of cascade?

In my MD simulation of damage cascade of fcc metals, like Cu or Au. I want to put the PKA atom at the free surface of my system. Consequently, some sputtered atoms will be created. My questions...

28 July 2015 176 1 View