Hi Christoph Ok, understood, thank you by your help Marc
On Wed, May 14, 2014 at 1:06 AM, Christoph Junghans <[email protected]>wrote: > 2014-05-13 18:39 GMT-06:00 Marc Segovia <[email protected]>: > > Hi > > > > > > In settings.xml when a target distribution need be specified, you can > use > > atomistic rdf from gromacs (for example) or use a coarse grain rdf > generated > > from atomistic dynamics, using csg_stat, but including coarse grain > mapping. > > Both are close but not equal, which one must be prefered ? > First of all, g_rdf and csg_stat produce identical results if the bin > size of the rdf is the same. We have tested that a lot of times. > Of course you have to make sure to use the same mapping - g_rdf only > supports molecule center of mass (-rdf mol_com option) and center of > geometry. > > That said, I am not sure what you mean by "atomistic rdf". VOTCA will > fit whatever you give it as a target, physically meaningful or not, > but to make sense the rdf should be calculated between the > coarse-grained site of a mapped atomistic trajectory. > > Christoph > > > > > > Thanking in advance your help. > > > > Marc > > > > Dr. Marc Segovia > > CCBG-DETEMA > > Facultad de Quimica > > Universidad de la Republica > > 11800 Montevideo > > Uruguay > > > > -- > > 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. > > > > -- > 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 [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. > -- 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.
