GROMACS version: 2023.2
GROMACS modification: No
I need to sample a subset of the free energy landscape between two rod-like nanoparticles. The cross-sections of the particles are not axisymmetric, so I want to constrain the orientation and position of both particles, so that the energy depends only on the distance in one direction. The particles are periodic, so only degrees of freedom in the plane need to be considered.
Is it possible to apply this kind of constraint with the pull code, or is it necessary to use additional constraints like the enforced rotation module? Are they compatible, so the forces from the enforced rotation don’t interfere with the result from pulling?
Any help would be appreciated!
Thanks,
Gusten