[lammps-users] MD simulation of water drop

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1

Hi,

I would like to carry out an MD calculation for a small spherical drop of water for comparison with a similar DPD calculation. Can somebody point me to a set of commonly accepted MD parameters and fixes (best practices) for the simulation in lammps?

Thanks

Marco

2

Depends on what water model you want to use,
and there are a zillion of them. I'd suggest
you do a literature search of DPD vs MD for
water and see what people use.

Steve

3

Thank you Steve,
I was wondering with what parameters the TIP3P water model as implemented in lammps had been validated.
Best regards,
Marco

4

Thank you Steve,
I was wondering with what parameters the TIP3P water model as
implemented in lammps had been validated.

LAMMPS doesn't implement specific water models.
it provides the functional forms. which water
model that corresponds to, depends on the parameters
that you input and which functional form you choose.

cheers,
   axel.

5

Dear Marco,

The parameters has been listed on website. I have run few test simulations on water boxes (periodic) and have acheived the density very close to 1 with those parameters. For long range interactions, I used kspace_style pppm 1e-6. As far as validation is concerned, water is very anamolous liquid, hence zillions (as Steve said) of models. So, please think about what you want to achieve with water drop?

Best Regards,
Vikas

6

Sections 4.7 and 4.8 of the manual describe params for
2 TIP3P variants.

Steve