Dear amber usersI have one complex with two ligand and a receptor,after running MD and then MMPBSA.py as follow: MMPBSA.py -O -i pbsa.in -o result.dat -sp complex.prmtop -cp free complex.prmtop -lp ligand.prmtop -rp receptor.prmtop -y *.mdcrd I got this error: PrmtopError: Complex natom != receptor natom + ligand natom Exiting. All files have been retained. How can I obtain binding free energy between two ligands and a receptor? best regards. Z. Khatti, Ph.D student of Physical Chemistry,
Department of Chemistry, Iran University of Science & Technology,Tehran, Iran
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Received on Sun Feb 15 2015 - 11:00:02 PST
