Generate structure-based coarse-grained protein models for molecular dynamics simulations!
The GoCa program can also be used via the luiswalter.dev/GoCa webserver.
We use Make to build the binary.
git clone [email protected]:daandtu/GoCa.git
cd GoCa
git submodule init # Fetch dependencies
git submodule update
make- Copy the default configuration file
default.inito your target directory and modify it according to your needs. - Execute the program binary to generate a topology and coordinate file. Pass the previously created configuration file as a command line argument. If no configuration file is specified, the script searches for a file named
GoCa.ini../path_to_this_repository/GoCa configuration.ini - Use the topology and coordinate files for your simulation (for example, with this GROMACS configuration).
To run the provided test, install pytest and run from the main directory
python3 -m pytest tests