[lammps-users] Can anybody share SPC FQ water model input file

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1

Dear all
I am new to lammps . I have shifted from gromacs. I want to run SPC FQ model of water but lammps does not have direct way to implement this. It is done by using qeq command. If anybody have the input files of spc fq model please let me know.

Thanks in advance
Abhilash

2

I want to use parameter from stuart paper.

Thanks in advance

3

Where is the problem in trying it yourself?

Setting up a bulk water simulation is not difficult (and there are even example data files available) and you have a vast and detailed documentation for the QEq package fixes, and example inputs for those, too. That puts you in a much better situation than most other people starting with LAMMPS.

I strongly also suggest you gain some experience with running simulations with LAMMPS first without using QEq, so that you have a better sense for how to properly perform simulations and what kind of settings and parameters to choose. Using QEq is an “advanced” feature and requires that you have an otherwise flawless input so that you can tell that problems may only be due to using QEq and are not caused by one of the many other possible bad input settings or incorrect/bad data.

axel.