2016-05-19 14:34 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear Votca, > > I have a simple curious question. For the several bead types, ibi method > do not seem to match all reference RDFs and derived RDFs. Here is the > question. Can potentials from different steps be used? For example, in > step_040, A type to A type RDFs have the best match between reference RDF > and iterative RDF. In step_095, B type to B type RDFs have the best match, > etc. > > Therefore, can I use the A-A potential from step_040 and the B-B potential > from step_095? Otherwise, can I always use all the potentials from the same > steps? I would not do that, due to the fact that all the potentials are correlated to each other, so using potentials from different steps will give you a unpredictable results. But of course, you can always try, maybe you are lucky!
Christoph > > Thank you. > > > Best regards, > Changwoon Jang, > > -- > 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 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
