I am a beginner in Molecular Dynamics.
I want to simulate a system that determines adhesion of a simple polymer (example polystyrene) on a substrate. I believe LAMMPS is suitable MD Code for such a simulation? The substrate is inorganic but not metallic. For this simulation, what force-field should I use?
Also, specifically, can I use CHARMM or AMBER force fields for this?
I am a beginner in Molecular Dynamics.
I want to simulate a system that determines adhesion of a simple polymer
(example polystyrene) on a substrate. I believe LAMMPS is suitable MD Code
for such a simulation? The substrate is inorganic but not metallic. For this
simulation, what force-field should I use?
two pieces of advice:
1) first learn MD doing simulations on simpler problems for which
results are already known. this way you learn how to use the code
correctly. and then move on to do your research project
2) read the published literature about which similar systems have been
done already and how well the simulations can match the expected level
of accuracy (of the authors and your own). after that, you can answer
your question yourself and with confidence.
Also, specifically, can I use CHARMM or AMBER force fields for this?
impossible to say up front. LAMMPS does support functional forms for
older CHARMM and AMBER force fields and has converter programs to
import topology and parameter files. however, those are only rarely
updated and often need a good knowledge of the force field itself and
careful testing, or else you may have very bad results without knowing
it.
axel.