Simulate TIP4P water without using kspace

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1

Dear LAMMPS users,

I wonder how I could simulate TIP4P water without accounting for long range Coulombic forces. Since I am using shrink-wrapping boundary, the pppm calculation could not be performed. So I want to use a cutoff TIP4P water instead of TIP4P with pppm. I wonder how I should implement this in LAMMPS. Thanks.

Bests,

Han Hu

Complex Fluids and Multiphase Transport Lab
Mechanical Engineering and Mechanics Department
Drexel University
Hess Engineering Research Laboratories
hh398@…1685…, edenkira@…24…

2

Dear LAMMPS users,

I wonder how I could simulate TIP4P water without accounting for long
range Coulombic forces. Since I am using shrink-wrapping boundary, the pppm
calculation could not be performed. So I want to use a cutoff TIP4P water
instead of TIP4P with pppm. I wonder how I should implement this in LAMMPS.
Thanks.

try grabbing version 9 Mar 2013 of lammps and send a big token of
appreciation to pavel elkind. check out: http://lammps.sandia.gov/bug.html

axel.

3

Hi Alex,

Thanks for you quick answer! Thanks Pavel Elkind for his great contribution!

I suggest a small change in the manual concerned with this new pair_style lj/cut/tip4p/cut. For this command, the cutoff for Coulombic is not optional. Namely, both the cutoff for the L-J and Coulombic contribution need to be defined separately, according to the code. Thanks.

Bests,

Han Hu

Complex Fluids and Multiphase Transport Lab
Mechanical Engineering and Mechanics Department
Drexel University
Hess Engineering Research Laboratories
hh398@…1685…, edenkira@…24…

4

yes, I've asked Pavel why he formulated it that way.
When we resolve it, either the code or the doc page will
be changed to make them consistent ...

Thanks,
Steve

5

Hi Steve,

Thanks. Also, it seems that current tool restart2data does not recognize the pair style lj/cut/tip4p/cut. Thanks.

Bests,

Han Hu

Complex Fluids and Multiphase Transport Lab
Mechanical Engineering and Mechanics Department
Drexel University
Hess Engineering Research Laboratories
hh398@…1685…, edenkira@…24…

6

This will be in the next patch. The doc page and source code are also
now consistent.

Steve