[gmx-users] zero free energy of ligand in water

[Sana Saeed]

hi i have performed simple ligand only simulation (part of protein ligand binding free energy calcultaion: alchemical pathway: from complex protein and ligand simulation i got 11.43 kj/mol of delta G by using gmx bar, same result i got by using alchemical_analysis.py --> David Mobley's) but the only ligand simulation (ligand+water) i am getting zeros for all lambda states. is it fine? tahnks in advance  Sana Saeed Khan,Research AssistantChemoinformatics LabGraduate Student, MS bioinfoDepartment of BioinformaticsSoongsil University, Seoul, South Korea.