From 96fa6b96a99f699fb375a8258c959e9573f8375a Mon Sep 17 00:00:00 2001 From: James Graham <j.graham@soton.ac.uk> Date: Sun, 8 Nov 2020 18:29:04 +0000 Subject: [PATCH] docs: add note to README about MDTraj on macOS --- README.md | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/README.md b/README.md index 978c28a..1061353 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,13 @@ PyCGTOOL requires Python 3.6 or higher and may be installed using pip: 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 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). -- GitLab