[gmx-users] alchemical_analysis IndexError

[daniel madulu shadrack]

Dear all,
I am doing thermodynamic integration and I am analysing my data using the
alchemical_analysis scrip which I successfully installed, when I run I am
getting this error, Please assist how to resolve this issue.


Traceback (most recent call last):
  File "/usr/local/bin/alchemical_analysis", line 11, in <module>
    load_entry_point('alchemical-analysis==1.0.2.dev0', 'console_scripts',
'alchemical_analysis')()
  File
"/usr/local/lib/python2.7/dist-packages/alchemical_analysis-1.0.2.dev0-py2.7.egg/alchemical_analysis/alchemical_analysis.py",
line 1222, in main
    nsnapshots, lv, dhdlt, u_klt = parser_gromacs.readDataGromacs(P)
  File
"/usr/local/lib/python2.7/dist-packages/alchemical_analysis-1.0.2.dev0-py2.7.egg/alchemical_analysis/parser_gromacs.py",
line 324, in readDataGromacs
    nsnapshots[nf,nf] += unixlike.wcPy(f.filename) - f.skip_lines -
1*bLenConsistency
IndexError: index 20 is out of bounds for axis 1 with size 20


-- 


*Regards,               *
Daniel Madulu Shadrack., (M.Sc. Chem).
PhD Research Scholar
(Nanomedicine & Comp. Aided Drug Design)

  dmssjut at gmail.com
-
*FOR GOD LET US DO MUCH, **QUICK AND **WELL*..
                                          *St. Gaspar Del Bufalo*