[gmx-users] Coordinates mismatch between topol.top and solve.gro

RAHUL SURESH drrahulsuresh at gmail.com
Wed Mar 20 06:44:53 CET 2019

I use gromacs version 2016.4

While doing a simulation with oplsff and tip4p (which was recommended)water
molecule in cubic 1.0 box, I get an error stating mismatch in coordinates
between topol.top and solv.gro file. And the number of coordinates mismatch
was 4000 which was actually unaccountable because number of solvent atoms
were same in both the file. At the same time, grompp didn't turn up any
error with tip3p system.

I like to understand the reason behind this error, if anyone could help me
to solve this.

Thank you

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