Information about the package, gromacs, which is shipped with common Linux distributions. The gromacs package is designed for, Fast, Free and Flexible Molecular Dynamics.
Package Name:
gromacs
Summary:
Fast, Free and Flexible Molecular Dynamics
Description:
GROMACS is a versatile and extremely well optimized package to perform molecular dynamics computer simulations and subsequent trajectory analysis. It is developed for biomolecules like proteins, but the extremely high performance means it is used also in several other field like polymer chemistry and solid state physics. This package provides single and double precision binaries. The documentation is in the package gromacs-common. mdrun has been compiled with thread parallellization, so it runs in parallel on shared memory systems. If you want to run on a cluster, you probably want to install one of the MPI parallellized packages. N.B. All binaries have names starting with g_, for example mdrun has been renamed to g_mdrun.
Architecture:
x86_64
Version:
4.5.7
Release:
1.el6
Size:
316 k
Repository:
epel
From Repository:
Licence:
GPLv2+
Control the gromacs package with the following handy commands outlined below.
yum install gromacs
This command will install gromacs on the server.
yum remove gromacs
This command will un-install gromacs on the server. When you run this command, you will be asked if you are sure that you want to remove gromacs, so you have to manually confirm that you want to do this.
yum -y remove gromacs
This command will un-install gromacs on the server. When you run this command with th e -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove gromacs when using the -y flag.
yum update gromacs
This command will update gromacs to the latest version. When you run this command, you will be asked if you are sure that you want to remove gromacs, so you have to manually confirm that you want to do this.
yum -y update gromacs
This command will update gromacs to the latest version. When you run this command with the -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove gromacs when using the -y flag.
yum info gromacs
This command will show you core information about the gromacs package.
yum deplist gromacs
This command will show you the dependencies for gromacs. Thankfully, when using Yum, if dependencies are required, these are also installed at the same time so you don't have to worry too much about that.
yum check-update gromacs
This command will check if there is an update waiting on gromacs. When you run this command this will return nothing if there is nothing to update, or, will return the package name if the package is due to be updated.