Indeed, it sounds much easier to accomplish in that way. Thanks for the hint. Best, --Vitalie
On Sunday, April 26, 2015 at 9:18:57 PM UTC+2, Christoph Junghans wrote: > > Hi, > I think there is no easy way to achieve what you want inside VOTCA > without customization. The problem basically is that VOTCA has no easy > way to distinguish between different molecules of the same type. As a > workaround you could create multiple mapping files and different bead > types per molecule, but that will become very error-prone. > > However, I would attack the problem in the following way, use the same > mapping for each molecule and then write out the mapped trajectory > using csg_stat. The mapped trajectory could then be analyzed by either > g_dist from the gromacs package or a simple script considering on only > certain beads (e.g. by filtering the atom id.) > > Cheers, > > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
