Welcome to the
The project is to help you prepare molecular dynamics (MD) files for running coarse-grained (CG) simulations with the software GENESIS.
The main entrance of the project is
genesis_cg_tools/src/aa_2_cg.jl. Here we introduce the common usage of this tool and explain the command line arguments.
The project is hosted on Github (https://github.com/genesis-release-r-ccs/genesis_cg_tool) and included as a part of GENESIS (>1.7). You can download the code of GENESIS-cg-tool from here or from the download page of GENESIS.
The main programming language of this project is
julia. Therefore, you
have to first download and install julia. You also have to install some
dependencies by running
To get help from the command line:
This command prints out the basic usage information and a full list of arguments.
Basically, the program reads experimental data (usually structural information) to generate the CG topology and coordinate files that GENESIS can understand.
As the simplest example, assume that we have an all-(heavy)-atom PDB file
for a protein,
prot.pdb, and run the following command:
this will generate three files:
prot_cg.gro: the structure file that contains the coordinates of the CG particles;
prot_cg.top: the topology file that contains molecule information;
prot_cg.itp: the topology file that contains detailed atom and interaction information.
aa_2_cg.jl accepts arguments from either the command-line or a
toml-format configuration file. For example, with the "
--verbose") option, more information will be printed to the standard
output. Here is a detailed description of Command Line Arguments.