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

Andy Chao achao at energiaq.com
Fri Aug 1 04:26:51 CEST 2014

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

In other words,

[ c4]
[ atoms ]
[ bonds ]

[ dihedrals ]

[impropers ]



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