Dear Nikos, there is no default behavior. The mapping is a linear function, for convenience additionally mapping matrix is normalized
R_I = \sum w_i *r_i / (\sum w_i) where R_I is the coarse-grained bead, r_i atom positions and w_i the weights specified in mapping file, section mapping. So if you put in the masses in the mapping, it's center of mass, if you put in identical numbers (e.g. 1) its center of geometry. Victor 2011/2/17 Nikos Bentenitis <[email protected]>: > Hello, > > I would like to verify that csg_map will convert an atomistic > trajectory to a coarse-grained trajectory using the center-of-mass of > each bead in order to calculate the coordinates of each bead. > (Assuming that the appropriate weights are entered in the xml file > that corresponds to each bead) > > If this is the default behavior, can csg_map also use the center of > geometry for the mapping? > > Thank you, > > Nikos Bentenitis > > -- > 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. > > -- 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.
