Does the .gro file matter?

User discussions
1

GROMACS version: 2018
GROMACS modification: No

Hello,
After solvation, energy minimization, equilibration, and running the production MD I get a .gro file. After looking at the contents of the .gro file, it just seems to hold coordinates. Are these gro files all the same thing or are they different? Also, when I try vmd productionMD.xtc [SOMETHING].gro, the simulation looks the same no matter what gro file I use (i.e. npt.gro or md.gro)

Thanks!

2

The final snapshot of a simulation is written to a .gro file by default. It will be redundant with the last frame of the trajectory but is often useful for quick visualization. Since GROMACS trajectories include t=0 and t=t(final) in the trajectory, you will get the same apparent appearance when loading a trajectory as data for a coordinate file.