2016-10-03 11:31 GMT-06:00 Chang Woon Jang <changwoonj...@gmail.com>: > Dear Votca Users, > > > I have a question about the simple pressure correction method. I have > changed the scaling factor during the IBI to see whether the pressure is > converged or not. Initially, the pressure is getting close to target > pressure, then the pressure is fluctuating about +/- 100 over the target > pressure (1). > > Then, I changed the scaling factor up and down. But the pressure is still > fluctuating over the target pressure somehow. Sometimes, the pressure is > near the target pressure but few iterations later the pressure again > fluctuated. > > Is this normal behavior when you use simple pressure correction method? > Or, Should the pressure converge to the target pressure and fluctuate small > amount near the target pressure? It is not uncommon to have a pressure of 1bar +/- 100 bar for water systems. That has nothing to do with the pressure correction, but the compressibility of the system. This effect has been discussed on this mailing list many times (use search on https://groups.google.com/group/votca)
However, I would compare the pressure fluctuation with the atomistic system as well. gmx energy should give you a good estimate for the fluctuation and the error of the pressure. 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
