[lammps-users] Thiol sliding on gild under parallel stretch

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1

Dear users,

I would like to get an opinion on whether I could do this simulation in LAMMPS.

I need to estimate the force of parallel stretch under which a thiol molecule (in presence of other thiol neighbours) would start to slide/desorp on gold surface.

If possible in LAMMPS, what would be the right potential to use? I guess it needs to be a manybody potential.

Your suggestion would be much appreciated.

Thanks,
Sourav

2

For the stretch you could use the fix deform command. What
potential you need is up to you to figure out.

Steve