[lammps-users] What is the prefactor (K) values in harmonic angle and bond style for TIP4P water?

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1

hi all
I want to simulate TIP4P water. When I am checking harmonic angle and bond style, it is given that I have to give value of prefactor K (energy/radian^2) in data file. what is the value of this K for TIP4P water?

2

hi all
I want to simulate TIP4P water. When I am checking harmonic angle and bond
style, it is given that I have to give value of prefactor K
(energy/radian^2) in data file. what is the value of this K for TIP4P water?

tip4p is a rigid water potential, i.e. it requires the use of fix shake.

thus the force constants are irrelevant, they just need to be present.

i would set them to some rather large numbers, e.g. about 1000x
larger than typical values, so that you can use minimize as well
without distorting the water structure significantly.

axel.

3

Also, you can see the howto section of the LAMMPS manual,
which has a section on TIP4P settings.

Steve

4

thank you…