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

Sana Saeed bioinformatic.lady at yahoo.com
Sat Mar 12 09:49:40 CET 2016

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.

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