How to simulate the TIP5P water model in LAMMPS

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?

Zhang Chao

Axel Kohlmeyer 写:

in.ch3cooh (4.26 KB)

120ch3cooh.lammps05 (501 KB)

test_lammps.o14386 (22.8 KB)