Help with mmpbsa package after finished computation.

[Anass ABBAD]

Dear all,

I am currently trying to install the gmx_MMPBSA package on our university HPC so that every Gromacs user can be able to compute binding free analysis if it is asked.

I was successful in installing the package and test it with the example file on github.

However, I get the following message at the end of the test.

gmx_MMPBSA Finished! Thank you for using. Please cite us if you publish this work with this paper:

   Coming soon

    and

Miller III, B. R., McGee Jr., T. D., Swails, J. M. Homeyer, N. Gohlke, H. and Roitberg, A. E.

   J. Chem. Theory Comput., 2012, 8 (9) pp 3314-3321

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

This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem.

Available platform plugins are: eglfs, linuxfb, minimal, minimalegl, offscreen, vnc, wayland-egl, wayland, wayland-xcomposite-egl, wayland-xcomposite-glx, webgl xcb.

I understand that I should get a plot at the end, but since our HPC use slurm, the graphical part are not supported. So, Is there a file with the plotting that is generated and saved that I can view afterwards. If yes, which extension does it have ?

For info, I have used the following cmd : 

gmx_MMPBSA -O -i mmpbsa.in -cs com.tpr -ci index.ndx -cg 1 13 -ct com_traj.xtc -cp topol.top

Best regards,

ANASS ABBAD.

[Mario Sergio Valdes]

Dear Abbad

I wrote you in the mail, I didn't realize that I had written to the group. 

We are working on this, it will be implemented in the new version (1.4.0) 

Best! 

Mario Sergio

[Mario Sergio Valdes]

Just to close the thread.

The initial bug reported was fixed in version 1.4.0 making the PyQt5 package expendable. Now you must install PyQt5 only if you need it

If you experience errors with PyQt5, try reinstalling this library

sudo apt install --reinstall libxcb-xinerama0