Re: [votca] Angle distributions

2016-09-09 5:39 GMT-06:00 ArS : > Dear VOTCA users, > > I am coarse graining a surfactant molecule. I am deriving the bonded > potentials using Boltzmann inversion. First I got the distributions of > bonds and angles due to mapping of atomistic model to a coarse-grained >

[votca] Re: Angle distributions

Please have a look over this plot which is a comparision of distribution function of angles by AA and CG model. On Friday, September 9, 2016 at 5:09:01 PM UTC+5:30, ArS wrote: > > Dear VOTCA users, > > I am coarse graining a surfactant molecule. I am deriving the bonded > potentials using

[votca] Angle distributions

Dear VOTCA users, I am coarse graining a surfactant molecule. I am deriving the bonded potentials using Boltzmann inversion. First I got the distributions of bonds and angles due to mapping of atomistic model to a coarse-grained model, and from those distributions, bonded potentials were

[votca] IBI

Dear VOTCA users, I am coarse graining a surfactant molecule. I am deriving the bonded potentials using IBI. First I got the distributions of bonds and angles due to mapping of atomistic model to a coarse-grained model, and from those distributions, bonded potentials were derived. Then those