[gmx-users] Protein-Ligand Interaction calculation

Peter Mawanga peter.mawanga.lagos at gmail.com
Mon Feb 17 13:19:11 CET 2020


Hello everyone

I used the CHARMM-GUI Membrane Builder to build a bilayer around my
protein-ligand complex.

However, unfortunately the ligand was not mentioned separately in the index
(.ndx) file although it was mentioned in the topology (.top) file. Hence I
am not able to calculate the energy between the protein and ligand using
the energy (.edr) file.

Please let me know if there is any workaround for this. It would be
difficult to repeat the simulations again.


-- 
Cheers
Peter


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