[gmx-users] Increase Graphene sheet size

[Mohamed Abdelaal]

Hello All,

I want to create a graphene sheet with a specific dimensions (10*15*0.284)
nm.

I created a .gro file as below ( as mentioned in this website
https://erastova.xyz/teaching/practical-simulations-for-molecules-and-materials/material-simulations/graphene-simulation-set-up/
)

GRM: 1 1 Rcc=1.420 Rhole=0.000 Center: Ring
4
    1GRM   C1      1   0.061   0.071   0.000
    1GRM   C2      2   0.184   0.142   0.000
    1GRM   C3      3   0.184   0.284   0.000
    1GRM   C4      4   0.061   0.355   0.000
    0.245951    0.426000    0.284000

Now I don't know how to use genconf to repeat it until it gives me the
required dimensions. As using genconf -nbox will repeat the above into a
specific number of boxes but I can't get a sheet with accurate dimensions
of (10*15*0.284 nm).

I tried to generate a sheet using gencong and then use editconf to change
the dimensions to the required ones, but the problem is that using editconf
will put the graphene sheet in an empty box but will not change the
dimension as I want.

Another option is to divide the 10 (the required dimension) nm by 0.245951
(the dimension in the above .gro file) and to use the genconf with the
result but it will be a lot of decimals and I am not sure if it will also
give me the accurate dimension.

Can anybody help me or guide me how to solve that problem.

Thanks,
Mohamed