How to simulate the TIP5P water model in LAMMPS

Dear Lammps users/developers,

I am performing a simulation on the condensation of water vapor in lammps, and I want to use TIP5P water model.

In manual, I cannot fine a direct method to simulate the TIP5P water model.

After searching the mail list, I find that someone simulate the TIP5P water model by set the mass of the dummy site as 0.001% of hydrogen’s mass. I don’t know whether it is right. However, when I try to use this method, my MD simulation will go wrong after some steps (error: CFD6C48D@...6406....jpg).

How can I simulate the TIP5P water model in LAMMPS? Would you please give me some suggestions?

I would appreciate any help and suggestion.

Thanks so much!

Zhang Chao

Dear Lammps users/developers,

I am performing a simulation on the condensation of water vapor in lammps,
and I want to use TIP5P water model.

In manual, I cannot fine a direct method to simulate the TIP5P water model.

After searching the mail list, I find that someone simulate the TIP5P water
model by set the mass of the dummy site as 0.001% of hydrogen's mass. I
don’t know whether it is right. However, when I try to use this method, my
MD simulation will go wrong after some steps (error: ).

since you don't provide any details about what you actually did beyond
assigning a very small mass to the dummy particles, it is impossible
to make any assessment about what actually happened here.

How can I simulate the TIP5P water model in LAMMPS? Would you please give me
some suggestions?

TIP5P is a rigid water model, and since it cannot be "finessed" into
the system as a quasi-3-body-model as with one of the tip4p coulomb
styles, you will have to use fix rigid/small or one of its variants.

axel.

Hi ,

I think this link can help you : https://github.com/niallj/LAMMPS-TIP5P

Regards,
Saeed.

Dear Prof. Kohlmeyer

Thanks for your kind reply. I want to simulate the condensation of 120 tip5p water molecules on a particle composed of acetic acid molecules. According to the suggestion in the mail list, I set the the mass of the dummy site to 1.0e-6 and use the “fix rigid/nvt” for the tip5p water molecules.
However, my MD simulation will go wrong after some steps.

All of the lammps files are in the attachment. Could you please tell me how to correct my lammps imput file?

Thanks!
Zhang Chao

Axel Kohlmeyer 写:

in.ch3cooh (4.26 KB)

120ch3cooh.lammps05 (501 KB)

test_lammps.o14386 (22.8 KB)