Very High binding energy

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Samdani A

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Jan 18, 2021, 4:38:07 AM1/18/21
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Dear All,


I have run a simulation of protein-ligand complex with Gromacs-5.1.4 and tried to calculated the MMPBSA using g_mmpbsa. I found that the total binding energy was -1750 kJ/mol and electrostatic energy was also too high. The system has a charge of -17. I tried different methods by using PBSolver=npbe, cfac=3, fadd=30 and with solute dielectric constant pdie=8 and pdie=20 still the energy values are too high. 

Can anyone help me how to solve this problem?

Regards

Sam

Nikhil Maroli

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Jan 18, 2021, 5:01:26 AM1/18/21
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You simulation system is charged ? net charge? 
you need to share more details, may the simulation system details.  

Samdani A

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Jan 18, 2021, 5:08:17 AM1/18/21
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The protein has charge of -17 and ligand charge of +1. 
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