All scripts can be executed on server, in order to free your PC

Do molecular dynamics, such as NPT, NVT, N$\mu$T Simulation

Calculate Mean Square Displacement calculation, which can be done on PC, while it may cost much time or memory, executing on Server is a better choice obviously.

Calculate Isotherm

Calculate structure with low energy

Dynamics information is stored in '*.trj' file, we can get trajectory information of every center of every molecule by this script.

Calculate total energy of periodic structure,and input files are including *.trj and *.xtd file

Import '*.xtd' file, unfix Cartesian position of X, Y and Z and then Export as another xsd file

Create a new molecule, Ethanol, and then optimize structure of Ethanol using COMPASS Forcefield.

modified from http:https://sobereva.com/143