tleap failed when querying _GMXMMPBSA_leap.in

[Daphney Sihwa]

Hello,

I am unable to get past a tleap error that I am not sure how to resolve. I have tried to swap my receptor and ligand groups (17 18 to 18 17) but I am still getting a similar error. I have attached screenshot of what I am getting for both. 

May you please assist.

Thank you

[Mario E. Valdes-Tresanco]

Which command line are you using?

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[Daphney Sihwa]

 This is the command I am using:

mpirun -np 2 gmx_MMPBSA -O -i mmpbsa.in -cs md_0_1.tpr -ci index.ndx -cg 18 17 -ct md_0_1_fit.xtc

I am running gmx_MMPBSA on wsl2 ubuntu 20.04. I am using GROMACS 2023.1

[Mario E. Valdes-Tresanco]

Plese include the -cp topol.top flag... This will avoid the tleap issue...

Replace topol.top with the name of you topology file

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