[lammps-users] Graphene and water system

I have to simulate the water and graphene system to see the interaction of water with the graphene surface. So i am using hybrid with airebo and lj/cu/coul/longTip4p type pair_styles.
For tip4 is it necessary to have the specific order of oxygen and hydrogen atoms like it should be first Oxgygen then two hydrogen atoms in lammps input file(topology file) ?
My topology file has has zero charges for oxygen and hydrogen, can i set the charges in my input srcipt.

What does the doc page for pair style TIP4P say about the ordering in the data file? You need to follow what it says.

The data file is also where you should set the charges on each atom.


Please reply to the list, not me.

Yes, you can use the set command to reset charges after reading a data file.