Information about the package, packmol, which is shipped with common Linux distributions. The packmol package is designed for, Packing optimization for molecular dynamics simulations.
Package Name:
packmol
Summary:
Packing optimization for molecular dynamics simulations
Description:
Packmol creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. The packing guarantees that short range repulsive interactions do not disrupt the simulations. The great variety of types of spatial constraints that can be attributed to the molecules, or atoms within the molecules, makes it easy to create ordered systems, such as lamellar, spherical or tubular lipid layers. The user must provide only the coordinates of one molecule of each type, the number of molecules of each type and the spatial constraints that each type of molecule must satisfy. The package is compatible with input files of PDB, TINKER, XYZ and MOLDY formats.
Architecture:
x86_64
Version:
18.013
Release:
1.el6
Size:
120 k
Repository:
epel
From Repository:
Licence:
MIT
Control the packmol package with the following handy commands outlined below.
yum install packmol
This command will install packmol on the server.
yum remove packmol
This command will un-install packmol on the server. When you run this command, you will be asked if you are sure that you want to remove packmol, so you have to manually confirm that you want to do this.
yum -y remove packmol
This command will un-install packmol 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 packmol when using the -y flag.
yum update packmol
This command will update packmol to the latest version. When you run this command, you will be asked if you are sure that you want to remove packmol, so you have to manually confirm that you want to do this.
yum -y update packmol
This command will update packmol 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 packmol when using the -y flag.
yum info packmol
This command will show you core information about the packmol package.
yum deplist packmol
This command will show you the dependencies for packmol. 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 packmol
This command will check if there is an update waiting on packmol. 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.