Dear Lammps Users,
I am performing a simulation in lammps using TIP5P water model.
The study involves annealing of ice crystals to get the energy minimised structure.
People have done this succesfully with TIP4P model to get the energy minimised structure of ice 1h crustal (TIP4P).
I used the similar strategy by giving the positions of the dummy sites in my data file and it’s charge and the TIP5P parameters (the mass of the dummy site was given as 0.1% of hydrogen’s mass).
Is this approach correct to simulate TIP5P?
Thanks,
Aswin
Dear Lammps Users,
I am performing a simulation in lammps using TIP5P water model.
The study involves annealing of ice crystals to get the energy minimised
structure.
People have done this succesfully with TIP4P model to get the energy
minimised structure of ice 1h crustal (TIP4P).
I used the similar strategy by giving the positions of the dummy sites in my
data file and it's charge and the TIP5P parameters (the mass of the dummy
site was given as 0.1% of hydrogen's mass).
Is this approach correct to simulate TIP5P?
there are many more details involved in order to determine whether
your simulations are going to be correct or not. the best way to get
confirmation on this, is to run some simulations where you try to
reproduce published results from the paper describing the TIP5P
potential and characterizing its properties.
axel.