Error while running gmx_MMPBSA #378
drbipinraj
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Probably your topology is inconsistent. Please, check there is not space before the #. If you can't solve the problem, attach the topology and the itps |
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I am trying to run gmxMMPBSA for GB calculation but the program gives the following error kindly guide me through it.
the command which I have given is: mpirun -np 2 gmx_MMPBSA -O -i mmpbsa.in -cs MD.tpr -ci index.ndx -cg 1 13 -ct MD.xtc -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv
I have used gmx_MMPBSA --create_input gb for creating .in file
The .in file and the log file is attached also the snippet of the run information and error message is attached
gmx_MMPBSA.log
gmx_MMPBSA.log
mmpbsa.txt
error gmxMMPBSA.txt
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