Dear Users,
I am trying to run "MmPbSaStat.py" after running the "g_mmpbsa -s ../../5es1_100ns_nowater.tpr -f 5es1_5RC_last5ns_dt80.xtc -i pbsa.mdp -n ../../../MD_preparation/index.ndx -pdie 2 -pbsa -decomp" command. However, I was faced with the following error. Could you please help me know what I am missing? my input files are attached.
Thank you
D:\MD-Lab\Ahrari\MARK4\MARK4\analysis\inactive_drug_interaction\docking_AutoDock \5es1\1\MD-out\analysis\MMPBSA>python MmPbSaStat.py -m energy_MM.xvg -p polar.xv g -a apolar.xvg
Traceback (most recent call last):
File "MmPbSaStat.py", line 303, in <module>
main()
File "MmPbSaStat.py", line 62, in main
cTmp.CalcEnergy(args,frame_wise,0)
File "MmPbSaStat.py", line 81, in CalcEnergy
polEn = ReadData(self.PolFile,n=4)
File "MmPbSaStat.py", line 245, in ReadData
x_temp.append(float(data[i][j]))
IndexError: index 2 is out of bounds for axis 0 with size 2