Dear all, I am interested in developing CG bonded interactions for a chain molecule via Boltzmann inversion. I have chosen a mapping and generated exclusions via csg_boltzmann, and then sample a 200 ns simulation in vacuo. The potentials generated are very smooth, but on inspection of the trajectory, the molecule seems to stay mostly in one conformation so I wonder how accurate the potentials really are.
My Question: Does anyone have experience enhancing this sampling procedure using replica exchange so as to ensure good, consistent sampling? If so, would they recommend it under any circumstances, have any suggestions or cautions, or suggest a different way? Kind regards, Patrick Kiley -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
