2016-05-19 7:44 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear Votca, > > I simply run ibi_pressure from spce directory. After completing the > simulation, the result of pressure does not converge to 1 even though the > target pressure is 1. > > The closest pressure is 1.5667 in step_236. Does this means that > potentials in step_236 is useful for the simulation ready to go, if the RDFs > of tgt and new are good in shape? Look at the error estimate of g_energy as well, maybe you have to do a longer simulation. And do another simulation from another initial condition. Otherwise you are good to go.
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.
