Hi,
I am trying to use this command below
python traj_residue-z.py -g fnIII-12_SAMch3_T298_0.gro -x fnIII-12_SAMch3_T298_pbc.xtc -o1 fnIII-12_SAMch3.protein-z -o2 fnIII-12_SAMch3.res-z --nres 92
I got this error! could you help on this,thanks
/opt/local/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/MDAnalysis/coordinates/XDR.py:196: UserWarning: Reload offsets from trajecto
ctime or size or n_atoms did not match
warnings.warn("Reload offsets from trajectory\n "
Traceback (most recent call last):
File "traj_residue-z.py", line 32, in <module>
u=MDAnalysis.Universe(groFile,xtcFile)
File "/opt/local/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/MDAnalysis/core/universe.py", line 337, in __init__
self.load_new(coordinatefile, **kwargs)
File "/opt/local/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/MDAnalysis/core/universe.py", line 613, in load_new
trj_n_atoms=self.trajectory.n_atoms))
ValueError: The topology and XTC trajectory files don't have the same number of atoms!
Topology number of atoms 47333
Trajectory: fnIII-12_SAMch3_T298_pbc.xtc Number of atoms 1416
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python traj_cv.py -g fnIII-12_SAMch3_T298_0.gro -x fnIII-12_SAMch3_T298_pbc.xtc -o1 fnIII-12_SAMch3.protein-z -o2 fnIII-12_SAMch3.res-z --nres 92
I got this error! could you help on this
/opt/local/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site-packages/MDAnalysis/coordinates/XDR.py:196: UserWarning: Reload offsets from trajecto
ctime or size or n_atoms did not match
warnings.warn("Reload offsets from trajectory\n "
Earlier I did using other python file and it showed some error and was able to load again showing same number of atoms for gro and xtc files. But this time error is just showing as mentioned above and I don't see further!
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