Internal energies not zero

[Mattia]

Good morning everyone, 

I performed MMGBSA and I found that internal energies, 1-4 EEL and 1-4 VDW are not zero, contrary to what I usally obtained. I attach my imput files and the FINAL_RESULTS.dat.

How can I solve? 

Thanks in advance

Sincerly,

Mattia 

 

[Mattia]

Here I attach the other files. Sorry if i share an external link.

https://drive.google.com/drive/folders/1UuClF76u_jOkos2IJmypqcBxsJxsvkEA?usp=sharing

[marioe911116]

The issue seems to be related to the definition of the receptor and the ligand... gmx_MMPBSA works with "full" units with defined terminals (COO- and NH3+)... that means you cannot split the protein in a random place and generate incomplete terminals (like P320 and T514 in your case) otherwise you won't get the internal energy terms canceled.