How to simulate self-propelled active polymers in LAMMPS?

Hi all,

I’m interested in simulating self-propelled active polymers using LAMMPS, but I’m not sure where to start. Specifically, I want to simulate a polymer chain where each monomer is propelled in the tangential direction along the bond connecting it to the next monomer.

Does anyone have experience with this type of simulation in LAMMPS, or can you point me towards some resources or examples that might be helpful? I’m also curious to hear about any potential challenges or considerations I should keep in mind when setting up this type of simulation.

Thanks in advance for your help!

Best,
Gokul Upadhyay

How good is your C++ programming? I don’t think any pre-existing functionality exists for what you are describing.

Even aside from the technical challenge, if you can’t mathematically express your intent it will be impossible.

Is this a coarse grained simulation (i.e., one LJ bead represents a monomer)?

How will you compute/choose the tangential direction in a 3D simulation on a monomer with two bonds?