GROMACS version: 2021.4-Ubuntu-2021.4-2
GROMACS modification: No
I have built a topology file for a kerogen molecular structure that consists of 659 atoms. I listed all the atoms with all of their possible bonding and nonbonding interactions in that file. Now, I need to condense 10 molecules of kerogen (10 * 659 atoms) into one simulation box. I was able to create the .gro file for these 10 molecules using - gmx insert-molecule. The question now is, how to expand the original topology file to account for these additional 9 molecules in the most efficient way?
Thanks in advance
In the [molecules] directive of your topology, specify that there are 10 of your kerogen molecules rather than just 1.