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) dmss...@gmail.com - *FOR GOD LET US DO MUCH, **QUICK AND **WELL*.. *St. Gaspar Del Bufalo* -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.