In solvation step, method to control distance between water molecules

User discussions
1

GROMACS version: 2023.2
GROMACS modification: Yes/No

In solvation(just adding water molecules), after adding pbc box around the system, is there any method to control distance between water molecules?

gmx editconf -f pro.gro -o box.gro -c -d 1.7 -bt cubic
gmx solvate -cp box.gro -cs spc216.gro -o solv.gro -p topol.top

I’m using these commands now. How I modify?
I want the water molecules to be more densely packed inside the box.

2

Hi,
The configuration of the solvent is defined the option -cs. The file spc216.gro is a water box equilibrated using SPC water molecules. You can also other solvents box, just by providing your solvent gro file to the option -cs.
see more here https://manual.gromacs.org/current/onlinehelp/gmx-solvate.html#gmx-solvate
\Alessandra