Hello,
I am using the one-step approach from https://rashmikumari.github.io/g_mmpbsa/single_protein_ligand_binding_energy.html to calculate binding energy between protein and ligand. However, I am getting a file input/output error. Below is the code I am using and the error is attached as a screenshot.
code:
g_mmpbsa -f md_0_20_center.xtc -s md_0_20.tpr -n index.ndx -i mmpbsa.mdp -pdie 2 -pbsa -decomp -mmcon contrib_MM.dat
error:
Attached screenshot
Interestingly, the three files (energy_MM.xvg, apolar.xvg, and polar.xvg) that should be generated are being generated by the code.
Gromacs version used: 5.1.2
Can someone please tell me how to rectify the error?
Make sure that all atom names in the input file are defined in the force field: edit the force field files or the input file.
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