2014-01-26 Jakub Krajniak <[email protected]>: >> (...) >> >> > And the convergence, I have add <post_add>convergence</post_add> so that >> > I >> > can measure the convergence. >> > 4. What should be the optimal case for the convergence? >> > What I am getting: (step_001: ~300, step_002: ~232, step_003: ~133) and >> > then >> > suddenly for step_004 it is ~8000. >> > There was one step where the convergence was around 90.. but I run it >> > for >> > 100 steps and I don't see convergence at all. >> > (I used the <initial_configuration>laststep option). >> It seems something went wrong here, have a look at the different >> distributions to see if one of them is completely off. >> If so, you might need to scale the update and/or introduce an update >> cycle in do_potential. >> > > I have to ask about one more thing. I have noticed that when I am doing the > cg simulation > in NVE then the differences between target and new rdf are very small (well > question is > how to judge it, but it is around ~0.1). On the other hand the temperature > in such > simulation is very huge (I am running the atomistic one in in 298K with 1.0 > pressure). > If I try to turn on the thermostat to keep the temperature in average > constant then the differences > in rdf are not stable and well again does not lead to some convergences. > What should be a correct approach? I saw in the tutorials that the cg > simulation are done > by using the stochastic dynamics in the desire temperature. I don't > understand then why I got so strange results. The theory behind Boltzmann inversion assumes a Boltzmann distribution (NVT). Which thermostat are you using? For Espresso++ Langevin thermostat should to the same as stochastic dynamics.
> > Other thing, what is exactly the purpose of update cycle in do_potential? This option allows you to only update one interaction per iteration or to separate IBI from the pressure correction update. Let's say you have two types of particles, A and B, then you can set do_update, 1 0 0 (A-A), 0 1 0 (B-B) and 0 0 1 (A-B) to separate the updates. Christoph > > Best, Jakub > > -- > 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/groups/opt_out. -- 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/groups/opt_out.
