Re: [votca] Additional Trajectory Loading

2017-04-13 14:34 GMT-06:00 Alireza Moradzadeh : > Let me be more specific, for example in relative entropy we can calculate > average of AA esemble using rdf the second method is to use mapped AA > trajectory and calculate energy based on trajectory! however, this method is >

Re: [votca] Additional Trajectory Loading

Let me be more specific, for example in relative entropy we can calculate average of AA esemble using rdf the second method is to use mapped AA trajectory and calculate energy based on trajectory! however, this method is not efficient so current implementation uses RDF. however, for parameters

Re: [votca] Additional Trajectory Loading

2017-04-12 21:51 GMT-06:00 Alireza Moradzadeh : > Dear All, > > I need to have access to All-Atom MD and Coarse-Grained MD simulations and > do some calculation based on frames trajectories. Current version of votca > using csgapplication only loads one trajectory file using

[votca] Additional Trajectory Loading

Dear All, I need to have access to All-Atom MD and Coarse-Grained MD simulations and do some calculation based on frames trajectories. Current version of votca using csgapplication only loads one trajectory file using TrajectoryReader * _traj_reader, However, I need to define another worker