[Question]: Remove ligand from Decomposition analysis

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]: Remove ligand from Decomposition analysis #407

Closed kunal74 closed 1 year ago

kunal74 commented 1 year ago

My Question is...

How to Remove ligand from Decomposition analysis. In the graph along with receptor residues, ligand is also coming. Thanks

kunal74 commented 1 year ago

Screenshot 2023-08-28 213255

marioernestovaldes commented 1 year ago

when running the calculation you can generate the .csv file and then generate the chart with the program of your preference

gmx_MMPBSA -O -i mmpbsa.in -cs com.tpr -ct com_traj.xtc -ci index.ndx -cg 3 4 -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv -do FINAL_DECOMP_MMPBSA.dat -deo FINAL_DECOMP_MMPBSA.csv