[gmx-users] How to modify the rtp file for graphene?

[Andy Chao]

Dear GROMACS Users:

I would like to simulate the graphene-electrode based electric double layer
capacitor device.  I need to convert the .gro file to .top file by using
the g_x2top command.  The command that I used is the following:

g_x2top -f device1.gro -ff oplsaa -o device1.top


My question is, how to modify the .rtp file for graphene carbon atom on the
electrode?

In other words,

[ c4]
[ atoms ]
..
[ bonds ]

[ dihedrals ]
...

[impropers ]
...


Thanks!

Andy