Hi,All,
I just started to use LAMMPS. Right now I want to do a MD simulation of PVDF,but the force field of PVDF available is MSXX .Can MSXX be used in LAMMPS?If yes,how should I do it?Do I need to write a data file by myself containing the parameters of MSXX force field?
Thank you!
Chenchen Wang.
Hi,All,
I just started to use LAMMPS. Right now I want to do a MD simulation
of PVDF,but the force field of PVDF available is MSXX .Can MSXX be
used in LAMMPS?If yes,how should I do it?Do I need to write a data
file by myself containing the parameters of MSXX force field?
step 1: find the publication that describes the functional forms
used in the MSXX force field
step 2: compare those to the available functional forms in LAMMPS
step 2a: implement terms that are missing, if needed
this will answer your first question.
step 3: read the LAMMPS documentation and learn how to use LAMMPS
by looking at some representative examples and try to
understand what they are doing.
that will take care of your second question.
yes. is the answer to your third question, but you may be
able to write a program or script for it. you have to come
up with some initial configuration, right?
cheers,
axel.