I have performed simulation using gromacs. The protein is of two chains, I am trying to understand the changes in mmpbsa values between the two chains but I get following. What could be possible solution?
#Complex Number: 1 =============== SUMMARY ===============
van der Waal energy = nan +/- nan kJ/mol
Electrostattic energy = nan +/- nan kJ/mol
Polar solvation energy = -18072.579 +/- 957.879 kJ/mol
SASA energy = -0.001 +/- 0.001 kJ/mol
SAV energy = 0.000 +/- 0.000 kJ/mol
WCA energy = 0.000 +/- 0.000 kJ/mol
Binding energy = nan +/- nan kJ/mol
=============== END ===============
there is no data . It may be that at some point a division has been made between zero or that a data from the memory to the file has not been well written. Should be similar to this case http://archive.ambermd.org/201408/0392.html
Another possibility is the wrong indexing or how you define which entities to be included for those calculations.
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