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.
