lAMMPS pair potential generation

[Кирилл Максимович Шеповалов]

Greeting Colleagues!

          I have to receive molecular dynamics trajectories from LAMMPS to run xtp-simulation. Please, can you say me the easiest way to generate pair potential coefficients to run molecular dynamics simulation of crystal of small organic molecules.

Sincerely,

PhD Student of Physical Department,

Novosibirsk State University,

Kirill Shepovalov

[Jens Wehner]

Hi Kirill,

you can also use other MD packages like Gromacs. The forcefield is what you are looking for and it depends on your compound and what exactly you want to simulate.

https://en.wikipedia.org/wiki/Force_field_(chemistry)

[Кирилл Максимович Шеповалов]

I simulate small organic molecules crystal so the best field is mmff94. But there is no field for small molecules in LAMMPS.

четверг, 24 октября 2019 г., 7:08:57 UTC+7 пользователь Jens Wehner написал:

[Jens Wehner]

So there are two sort of easy solutions, but I am not an MD guy.

a) just use Gromacs for example, we can read the input as well and it has default forcefields.

b) you have to specify your forcefield yourself from the mmff94 data, i.e. https://lammps.sandia.gov/doc/Howto_bioFF.html

c) there are also websites which forcefields for download http://atb.uq.edu.au/