Operative System compatibility issues¶

Solution:¶

We have only tested gmx_MMPBSA on macOS BigSur and it works fine. Since a problem related to a version lower than BigSur was reported, we assume that it is not compatible. Please check this thread

Solution:¶

I am using Windows Subsystem for Linux (WSL)

The WSL has no graphics drivers, thus it is impossible to run native Linux graphics applications. Therefore, there is currently no way to run gmx_MMPBSA_ana in such an environment.

I am using Debian or Centos as OS

Since Debian and Centos are Linux distributions for servers, their main focus is stability, which is why they keep old versions of most libraries. In addition, its GUI is very basic, as it is generally not widely used. gmx_MMPBSA_ana uses the latest PyQt5 version which requires updated graphics libraries. That is why we recommend the use of more desktop-focused distributions such as Ubuntu, Linux Mint, Fedora, OpenSuse, Majaro, etc.

I am running gmx_MMPBSA on HPC

By default, HPCs have the GUI disabled, therefore any application that depends on the graphics libraries will end in error. gmx_MMPBSA has the -nogui option to avoid this type of errors since it prevents gmx_MMBSA_ana from being executed at the end of the calculations. Therefore, just add -nogui at the end of the command line and it should be good to go.

I get an error related to Qt plugins

If you get the following or similar error:

qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found.

Solution:¶

A possible solution may be to reinstall these libraries

sudo apt install --reinstall libxcb-xinerama0