[gmx-users] one protein and 4 ligands

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Mon Dec 4 05:27:40 CET 2017

Dear justinThank you so muchI did MD simulation on some protein-ligand complexes but I don't know that I must use one mol2 file for 4 ligands or  separate mol2 files for each ligand. I want to calculate free energy value for this complex by GMXPBSA script. Must free energy value be calculated for 4 lignads simultaneously? or I can calculate free energy value for each lignad individually.Thank you for kindness
Best wishes

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