diff --git a/cmmde_gui/gui.py b/cmmde_gui/gui.py index 157fb8f..f90226d 100755 --- a/cmmde_gui/gui.py +++ b/cmmde_gui/gui.py @@ -260,6 +260,7 @@ def cmmde_gui(): xyz = f.read() xyzview.addModel(xyz,'xyz') xyzview.setStyle('stick') + xyzview.zoomTo() xyzviewer.object = xyzview diff --git a/install.sh b/install.sh index 96f1c16..9a23a23 100755 --- a/install.sh +++ b/install.sh @@ -1,5 +1,8 @@ # Install the requirements pip install ase pymatgen gmxscript prettytable acpype MDAnalysis +## Aktifkan dua baris di bawah jika anda ingin menginstall cmmde-gui. +#pip install -Iv panel-chemistry==0.0.11 +#pip install -Iv jinja2==3.0.1 sudo apt install -y cmake sudo apt install -y libblas-dev sudo apt install -y libarpack2-dev @@ -11,8 +14,21 @@ echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.bashrc -# PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University +## PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University +## Aktifkan baris di bawah jika anda sudah menginstall DCDFTBMD #echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc # If you have GROMACS #echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc +#echo "export GROMACS_DIR=/path/to/gromacs/build/bin" >> ~/.bashrc +#echo "alias gmx='path/to/gromacs/bin/gmx'" >> ~/.bashrc +#echo "export GROMACS_FF=/path/to/gromacs/source/share/top" +#echo "export AMBER_FF=/path/to/miniconda/dat/leap/cmd" +#echo "export DFTB_COMMAND=/path/to/dftb+/bin/dftb+" +#echo "export DPTOOLS_DIR=/path/to/dftbplus/tools/dptools/bin" +# If you have DOCK6 +#echo "export DMS_COMMAND=/usr/local/bin/dms" >> ~/.bashrc +#echo "export DOCK_DIR=/path/to/dock6/bin" >> ~/.bashrc +#echo "export DOCK_PARM=/path/to/dock6/parameters" >> ~/.bashrc + +## Pada kasus-kasus tertentu, source ~/.bashrc akan perlu dilakukan secara manual jika cmmde.py tidak terdeteksi di $PATH source ~/.bashrc