Pd3 Cluster in OPC Water This post documents the Pd3-water simulation stored in: /Users/alokranjan/Downloads/simulations/pd3_water The system contains one Pd3 cluster solvated by OPC water in a...

GPU driver and CUDA Toolkit Install GPU driver using GUI GPU driver can be installed via other methods too but this is the easiest. Go to “Software & Updates”, go to “...

Using Supercomputer In this section you will learn how to submit or run your calculations on HPC (Supercomputer) using WinSCP Install WinSCP Go to official Website of WinSCP and install on your com...

Problem In this section we will try to simulate 500 atoms of carbon, in periodic(x,y,z) cubic box of dimentions 606060.Using LAMMPS code Disclaimer: Please dont rely on the accuracy of data...

IOT Project Instructions to connect Wemos_D1_mini(esp8266) When on the same Network Create a hotspot from your phone/desktop, rename your hotspot as “QMEL_LAB” and set the password of your ho...

Post Processing There are lots of option available for analyzing the LAMMPS output data, out of many options few methods are illustrated here Using Python Script Plotting T,P,E,Rho Vs time Foll...

Data.Lammps Let’s create cyclohexylamine in a periodic box of dimensions 60*60*60 cubic angstrom. Step 01: Ligpargen Goto the Ligand parameter generator Ligpargen online server and draw molec...

Videos Agglomeration Graphs

Prerequisite First thing first, all the instructions you will read here are specifically for Linux based systems (Ubuntu 22.04) Operating system: It is recommended to use the latest version of ...