[lammps-users] about modeling implicit water

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1

Hi everybody,
I have a question about modelling implicit water with LAMMPS.
I am using this pair_style:
pair_style lj/charmm/coul/charmm/implicit

but this forcefield does not have any adjustable parameter for Debye length or ionic concentration of solvent. Should I calculate dielectric constant for ionic concentration of my solvent manually and put it in the .in file with dielectric command?

Thanks a lot.

2

You can use the dielectric command. if this potential doesn't
have all the free params you need, then you'll need to create
a new potential that does. See doc/Section_modify.html

Steve