2017-04-12 21:51 GMT-06:00 Alireza Moradzadeh <a.mr...@gmail.com>: > 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 and trajectory > reader. I am not sure if I have to change csgapplication or try to implement > a new thread, worker and evalconfiguration just for my own function (lets > say csg_xxx.cc) . > In other words, I need to do some calculation on CGMD and AAMD to calculate > some properties, so I want to have access to both of them in the same > program csg_xxx.cc and I want it to be parallel. > > Any recommendation is highly appreciated! Have a look at the code of csg_map: <https://github.com/votca/csg/blob/master/src/tools/csg_map.cc> and especially on how the "hybrid" option is implemented. This option is using the coarse-grained and atomistic trajectory at the same time.
Christoph > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
