[Question]: GromacsWarning: angles funct != 1 or 5; unknown functional warnings.warn('angles funct != 1 or 5; unknown '

Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/

GNU General Public License v3.0

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[Question]: GromacsWarning: angles funct != 1 or 5; unknown functional warnings.warn('angles funct != 1 or 5; unknown ' #417

Closed C0921 closed 1 year ago

C0921 commented 1 year ago

My Question is...

gmx_MMPBSA reported: .conda/envs/gmxMMPBSA/lib/python3.9/site-packages/parmed/gromacs/gromacstop.py:650: GromacsWarning: angles funct != 1 or 5; unknown functional warnings.warn('angles funct != 1 or 5; unknown '

C0921 commented 1 year ago

And it displayed at the end of the output file: ParameterError: Not all angle parameters found

I found that the [ angles ] section in the topol.top file had lines with the angles function = 1 or 5.

I used the version of charmm36_ljpme-jul2021.ff force fields.

Valdes-Tresanco-MS commented 1 year ago

Please, check this thread in ResearchGate