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Madam/Sir,
It is brought to your note that while performing gmmpbsa after final mdrun (100 ns), I am getting higher standard values than their energies. I never had such an anomaly earlier while performing the Protein-Ligand gmmpbsa. I am herewith enclosed my summary-energy.dat file for your perusal and suggestion. Further to decrease the precision several short gaps (10ns) with more frames (1200) are also calculated. Pls correct me.
#Complex Number: 1
SUMMARY
van der Waal energy = -0.966 +/- 4.489 kJ/mol
Electrostattic energy = -0.946 +/- 6.339 kJ/mol
Polar solvation energy = 0.466 +/- 40.830 kJ/mol
SASA energy = -0.108 +/- 1.815 kJ/mol
SAV energy = 0.000 +/- 0.000 kJ/mol
WCA energy = 0.000 +/- 0.000 kJ/mol
Binding energy = -1.554 +/- 39.725 kJ/mol
===============
END
Thanking You
Dr Md Nayeem
The text was updated successfully, but these errors were encountered:
Madam/Sir,
It is brought to your note that while performing gmmpbsa after final mdrun (100 ns), I am getting higher standard values than their energies. I never had such an anomaly earlier while performing the Protein-Ligand gmmpbsa. I am herewith enclosed my summary-energy.dat file for your perusal and suggestion. Further to decrease the precision several short gaps (10ns) with more frames (1200) are also calculated. Pls correct me.
#Complex Number: 1
SUMMARY
van der Waal energy = -0.966 +/- 4.489 kJ/mol
Electrostattic energy = -0.946 +/- 6.339 kJ/mol
Polar solvation energy = 0.466 +/- 40.830 kJ/mol
SASA energy = -0.108 +/- 1.815 kJ/mol
SAV energy = 0.000 +/- 0.000 kJ/mol
WCA energy = 0.000 +/- 0.000 kJ/mol
Binding energy = -1.554 +/- 39.725 kJ/mol
===============
END
Thanking You
Dr Md Nayeem
The text was updated successfully, but these errors were encountered: