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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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[ERROR ] You did not specify any type of calculation! #24

Closed raylab-projects closed 3 years ago

raylab-projects commented 3 years ago

While following the Protein-DNA binding free energy calculation, it gave this error after executing command

gmx_MMPBSA -i mmpbsa.in -cs com.tpr -ci index.ndx -cg 1 12 -ct com_traj.xtc

"[INFO ] Started [ERROR ] You did not specify any type of calculation! " Can you please guide me where am I going wrong? Thanks

marioernestovaldes commented 3 years ago

Could you please send around the mmpbsa.in you are using!?

raylab-projects commented 3 years ago

Thanks for pointing this out.