dihedral_style

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1

Hi all

I want to use the force field for SDS in the attached paper. But I don’t know I should use from which dihedral_style in LAMMPS package. All of the dihedral_styles have less than 6 parameter but the authors of the paper define 6 parameters for dihedral_coefficients.

Thanks alot for your help

Best Regards

Elena

SDS paper.pdf (1.01 MB)

2

Hi all

I want to use the force field for SDS in the attached paper. But I don't
know I should use from which dihedral_style in LAMMPS package. All of the
dihedral_styles have less than 6 parameter but the authors of the paper
define 6 parameters for dihedral_coefficients.

for example you could extend multi-harmonic to include all six
coefficients that you need.

axel.

3

Ahh. There's no need to do that.

Dear Elena

There is a "dihedral_style tabular" for lammps. It has been
thoroughly tested. It allows you to use any dihedral potential. You
need to supply a three-column ASCII text file with this format
(counter, angle, energy):

4

I forgot to add:
In a real production run, you would probably want to use a table with
more than 30 entries. (I guess this was a bad example.)

5

Andrew - I just posted a patch with your
dihedral_style table command. I added
the code to the USER-MISC dir.

Thanks - looks like a useful complement
to tabulated pair, bond, angle styles.

Steve