[Bug-gmx_MMPBSA]: DNA-Protein complex with CHRAMM forcefield

[BatoolMM]

Bug summary

I have a DNA-Protein complex with CHRAMM forcefield and PBC is removed and I fit the trajectory. I have run the analysis 9 times, but it keeps failing and mdout.mdp didn't come out - I have checked the nohup.out and it says! failed with prmtop COM.prmtop!I have

Terminal output

I added it to the shared Google Drive, please let me know if anything is missing or I missed anything to make the reproducing he error easier. I added gmx_MMPBSA.log index_all.ndx , md_400ns.tpr,mmpbsa2.in,nohup.out,stability2_lxc.sh,topol.top,traj-5ns.xtc.

gmx_MMPBSA.log

I added it all to this Google Drive link with all files, and a very small number of frames!

Operating system

Linux

gmx_MMPBSA Version

gmx_MMPBSA v1.5.2 based on MMPBSA version 16.0 and AmberTools 20

Python version

Python 3.9.12

Installation

No response

[Valdes-Tresanco-MS]

Please, attach the toppar folder as well

[BatoolMM]

Thank you for your speedy reply, I added toppar to the same link!

If there's anything you need, please let me know!

If I can make it work, I think I'll cry 😭!

[Valdes-Tresanco-MS]

This bug has been fixed in recent versions (v1.5.6). Please update gmx_MMPBSA (python -m pip install gmx_mmpbsa -U). You can use the development version (python -m pip install git+https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA.git -U), which includes the progress bar for calculations and minor bug fixes.

[BatoolMM]

Thank you so much, let me try it, and I'll get back to you!

[Valdes-Tresanco-MS]

Closing due to inactivity. Reopen if necessary