On Sunday, 26 January 2014 21:02:58 UTC+1, Christoph Junghans wrote: > > 2014-01-26 Jakub Krajniak <[email protected] <javascript:>>: > >> (...) > >> > >> > 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.
Actually I have moved to Gromacs to not complicate too much. When I look on the temperature, it is kept correctly during the simulation (with sd integrator). The strange thing is with rdfs. In the attachment there is a tgt and .new A-A.dist from step_001. The shapes seem similar but the y-values are different. In the next steps the rdfs look totally different (and the .conv value rise enormous). 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.
A-A.dist.tgt
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A-A.dist.new
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