Any alternative to increase the number of inserted molecules?

User discussions
1

GROMACS version: 2021.4
GROMACS modification: Yes/No
Here post your question : I tried preparing an equilibrated box of cyclohexane (cubic, 555). Though I prepared it, but the number of cyclohexane molecules I can get in the box is at most 451, which is very less compared to box size. This increased my equilibration time too. I inserted molecules using gmx insert-molecules. I tried increasing the number by repeating several times, but no increase. Is there any way to maximize the insertion of number of molecules in the box?

2

You need to increase the size of the box.

3

How much should I increase? I want to use this cyclohexane box for preparing biphasic system (cyclohexane-water).

4

Increasing the box size will of course fit more molecules, but you can also try using the other options, such as -try 10000 -scale 0.50.

5

Thank you very much. This really helped to increase the number of molecules in the same box.