Dear all:
Thank you for selflessly publish this code.
Recently I have got a problem when I tried to reproduce the example of DEC of Acetonitrile. I put infile and datafile of the example to lammps and got trajectory file and logfile. However, when I run PyLAT.sh, there is a strange error.
Traceback (most recent call last):
File "../../../PyLAT.py", line 281, in <module>
output = dec.calcDEC(atomcharges, trjfilename, arg.temp, output, V, arg.verbose, arg.DEC_start)
File "/home/lcc09/wangsy/PyLAT-master/src/calcDielectricConstant.py", line 44, in calcDEC
(x,y,z,mol,line) = self.readdata(trjfile, n, line, x, y, z, mol, xcol, ycol, zcol, molcol, idcol, i)
File "/home/lcc09/wangsy/PyLAT-master/src/calcDielectricConstant.py", line 145, in readdata
x[int(aid)-1]= inline[xcol]
IndexError: index 6999 is out of bounds for axis 0 with size 6000
I really don't know the reason of this problem. And I will appreciate it if you can help me with it.
Dear all: Thank you for selflessly publish this code. Recently I have got a problem when I tried to reproduce the example of DEC of Acetonitrile. I put infile and datafile of the example to lammps and got trajectory file and logfile. However, when I run PyLAT.sh, there is a strange error.
I really don't know the reason of this problem. And I will appreciate it if you can help me with it.