Hi,
The error is informative. Check the number of entries in the gro file
and compare it with the [ atoms ] section in your topology, together
with anything that's added under [ system ]. The total numbers need to
match.
Alex
On 2/18/2018 11:34 AM, neelam wafa wrote:
Dear gmx users,
I am doing the tutorial of protein ligand simmulation given at
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/com.
when I give following command, I get an error.
gmx grompp -f em.mdp -c solv.gro -p topol.top -o ions.tpr
the error says the number of coordinates in the sol.gro file and
topol.top file does not match. How to fix it.
Help me out please.
Thanks in advance.
Regards
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