[lammps-users] setting up water simulation

I am interested in setting up a water simulation but have no experience at this point in that area. I have read through the related LAMMPS documentation and from what I gathered I need to read in atom positions and molecule bonding from a data file and then apply one of the available water models (SPC, TIP3P, TIP4P).

I was wondering if anyone out there might be able to send me a simple example of a working input file and corresponding input file, and/or point me in the direction of software or other utilities that can be used to setup the data file.

Many thanks,

Dan

Dan,

here there is a cubic cell with 250 tip4p water molecules and the corresponding input file.
If you want to use for other model you will have to change the charges, bond and LJ parameters
in the data file, and the pair potential and coulomb calculation in the input.

good luck,
vale

data.250wTIP4P (66.7 KB)

in.test (911 Bytes)