Setting variable protein_alone to the default value n
 
21:33:24 The overall energy calculation procedures are initiated in 1EBZ...
21:33:27 The mmpbsa_plot file, containing each snapshot MM/PBSA value, is generated in 1EBZ...
There are 1 WARNINGS. Take a look at the WARNINGS.dat file in /home/users/ntu/n1805727/DEMO/data2/1EBZ_GMXPBSA2/RUN1_1EBZ/1EBZ/SUMMARY_FILES.
21:33:27 The calculation procedures are terminated for 1EBZ.

21:33:27
#### PLEASE READ AND CITE THE FOLLOWING REFERENCE ####


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S Pronk, S Páll, R Schulz, P Larsson, P Bjelkmar, R Apostolov, MR Shirts,
JC Smith, PM Kasson, D van der Spoel, B Hess and E Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-854
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-------- -------- ------------------- -------- --------
NA Baker, D Sept, S Joseph, MJ Holst, and JA McCammon
Electrostatics of nanosystems: Application to microtubules and the ribosome
Proc. Natl. Acad. Sci. USA 98 (2001) pp. 10037-10041
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C Paissoni, D Spiliotopoulos, G Musco, A Spitaleri
GMXPBSA 2.0: a GROMACS tool to perform MM/PBSA and computational alanine scanning
Computer Physics Communication 185 (2014) pp. 2920-2929
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-------- -------- ------------------- -------- --------
D Spiliotopoulos, A Spitaleri, G Musco
Interactions with Molecular Dynamics Simulations and Binding Free Energy Calculations:
AIRE-PHD1, a Comparative Study.
PLoS ONE 7(10) (2012) pp. e46902
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Thanks for using GMXPBSA tool!

