How To Install nwchem-data on Debian 12
Introduction
In this tutorial we learn how to install nwchem-data
on Debian 12.
What is nwchem-data
nwchem-data is:
NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files.
There are three methods to install nwchem-data
on Debian 12. We can use apt-get
, apt
and aptitude
. In the following sections we will describe each method. You can choose one of them.
Install nwchem-data Using apt-get
Update apt database with apt-get
using the following command.
sudo apt-get update
After updating apt database, We can install nwchem-data
using apt-get
by running the following command:
sudo apt-get -y install nwchem-data
Install nwchem-data Using apt
Update apt database with apt
using the following command.
sudo apt update
After updating apt database, We can install nwchem-data
using apt
by running the following command:
sudo apt -y install nwchem-data
Install nwchem-data 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 nwchem-data
using aptitude
by running the following command:
sudo aptitude -y install nwchem-data
How To Uninstall nwchem-data on Debian 12
To uninstall only the nwchem-data
package we can use the following command:
sudo apt-get remove nwchem-data
Uninstall nwchem-data And Its Dependencies
To uninstall nwchem-data
and its dependencies that are no longer needed by Debian 12, we can use the command below:
sudo apt-get -y autoremove nwchem-data
Remove nwchem-data Configurations and Data
To remove nwchem-data
configuration and data from Debian 12 we can use the following command:
sudo apt-get -y purge nwchem-data
Remove nwchem-data configuration, data, and all of its dependencies
We can use the following command to remove nwchem-data
configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge nwchem-data
Dependencies
nwchem-data have the following dependencies:
References
Summary
In this tutorial we learn how to install nwchem-data
package on Debian 12 using different package management tools: apt
, apt-get
and aptitude
.