@@ -35,6 +35,13 @@ PyCGTOOL requires Python 3.6 or higher and may be installed using pip:
...
@@ -35,6 +35,13 @@ PyCGTOOL requires Python 3.6 or higher and may be installed using pip:
pip install pycgtool
pip install pycgtool
```
```
### MDTraj on macOS
On some macOS builds, with some versions of the Clang compiler, MDTraj fails to load GROMACS XTC simulation trajectories.
If you encounter this issue, try using Conda to install MDTraj.
For more information see this issue: [MDTraj/#1572](https://github.com/mdtraj/mdtraj/issues/1572).
## Usage
## Usage
Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html).
Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html).
