hbond/dreiding/lj with rerun command

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1

Dear LAMMPS users

I simulated a box of 2000 water molecules in vacuum space and made a vapor-liquid interface. After simulation,I used hbond/dreiding/lj command with rerun dump files to calculate number of hbonds and hbond energy.

Here is my input file and the results. As there is no example of using this pair_style with rerun command, I will appreciate if anyone can give me suggestions about correctness of this way of hbonds calculation.

2

Dear LAMMPS users

I simulated a box of 2000 water molecules in vacuum space and made a
vapor-liquid interface. After simulation,I used hbond/dreiding/lj command
with rerun dump files to calculate number of hbonds and hbond energy.
Here is my input file and the results. As there is no example of using
this pair_style with rerun command, I will appreciate if anyone can give
me suggestions about correctness of this way of hbonds calculation.

​please note, that this mailing list is not an input file verification or
approval service.

if you want to confirm that a feature in LAMMPS works as expected (like you
should, even *if* there are examples provided), you can simply construct an
input deck for a test system, that is so simple/small, that you can compute
the result that you should see manually by yourself.

axel.

​

3

Thank you axel.

I see, you’r right. I apologizes that my question was not correct and vague.
My question was about the form which I used, to extract results, not the correctness of the results. I know I should valid my results with literature but I read a comment of you about using hbond/dreiding pair style for extracting hbond results and I want to know that I stepped in the right way or not?

Thank you for your consideration

4

Thank you axel.
I see, you'r right. I apologizes that my question was not correct and
vague.
My question was about the form which I used, to extract results, not the
correctness of the results. I know I should valid my results with
literature but I read a comment of you about using hbond/dreiding pair
style for extracting hbond results and I want to know that I stepped in the
right way or not?

this is the same thing, and thus i have to repeat:

please note, that this mailing list is not an input file verification or
approval service.

​read the documentation and make tests.

whether you reproduce results from literature doesn't apply here. that is
something for confirming specific choices of parameters to represent
specific properties of a given system.