[gmx-users] Re: error in running g_dist
areddy at csir.co.za
Wed May 22 16:20:36 CEST 2013
Arunima Shilpi-2 wrote
> Respected sir
> I want to calculate the distance between protein and ligand after I have
> run the production step. I used the following command..
> g_dist -s md_0_1.tpr -f md_0_1.xtc -o dist.xvg -n index.ndx
> Groups I selected was
> Group 1 (protein)
> Group 13 (ligand)
> It says the following error
> Molecule in topology has atom numbers below and above natoms (11793).
> You are probably trying to use a trajectory which does not match the first
> 11793 atoms of the run input file.
> how to debug the error...
> Thanking You with Regards.
> Arunima Shilpi
> Ph. D Research Scholar(Cancer & Epigenetics)
> Department of Life Science
> National Institute of Technology
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Did you check that this "You are probably trying to use a trajectory which
does not match the first
11793 atoms of the run input file." is not the case?
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