How To Install molds on Debian 11

In this tutorial we learn how to install molds on Debian 11. molds is Semi-empirical electronic structure and molecular dynamics

Introduction

In this tutorial we learn how to install molds on Debian 11.

What is molds

molds is:

MolDS is a semi-empirical electronic structure and molecular dynamics package.

Features includes:

  • Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
  • Excited States via Single Configuration Interaction (CIS)
  • Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
  • Pairwise Distance Directed Gaussian (PDDG) correction to PM3 (PM3/PDDG)
  • Single-Point, geometry optimization, Molecular Dynamics (MD), Monte-Carlo (MC) and Polymer Molecular Dynamics (RPMD) type of calculations

MolDS currently ships parameters for the elements H, C, N, O, and S.

There are three methods to install molds on Debian 11. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install molds Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install molds using apt-get by running the following command:

sudo apt-get -y install molds

Install molds Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install molds using apt by running the following command:

sudo apt -y install molds

Install molds Using aptitude

If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Debian. Update apt database with aptitude using the following command.

sudo aptitude update

After updating apt database, We can install molds using aptitude by running the following command:

sudo aptitude -y install molds

How To Uninstall molds on Debian 11

To uninstall only the molds package we can use the following command:

sudo apt-get remove molds

Uninstall molds And Its Dependencies

To uninstall molds and its dependencies that are no longer needed by Debian 11, we can use the command below:

sudo apt-get -y autoremove molds

Remove molds Configurations and Data

To remove molds configuration and data from Debian 11 we can use the following command:

sudo apt-get -y purge molds

Remove molds configuration, data, and all of its dependencies

We can use the following command to remove molds configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge molds

Dependencies

molds have the following dependencies:

References

Summary

In this tutorial we learn how to install molds package on Debian 11 using different package management tools: apt, apt-get and aptitude.