2015-11-19 14:00 GMT-07:00 frank Zack <daybreaker...@gmail.com>: > Hi all, > Ive got some general question.some of my coarse grained polymers show rising > pressure during ibi while for others the simple pressure correction drives > the pressure towards my target 1atm. Have u ever encountered similar > troubles? What might be the reason?bad target distributions? Bad inversion > timing? In my case i applied the correction to 3 nonbonded interactions > successively. The first 3-6 steps the pressure is continuously reduced from > 60 to 40 atm. After that it rises again as the pair-distris get closer to my > targets. Any suggestions? I have no good idea, but you might need to increase the prefactor to a bigger value or do the pressure correction without IBI for a while.
> > 2nd question: Is there any rule of thumb of how big my coarse grained system > is? If im coarse-graining polymers i usually use relatively low molecular > mass initial configurations like 100 chains each having 100 repeating > units...if i recognize im unable to properly equilibrate the system i use > even shorter chains. however, as im interested in the effects of entanglement > i always try to keep the chain lengths above some critical value in order to > get a high molecular weight between chain entanglements as compared to molec > weight (prim path analysis). > Have you ever tried to coarse grain polymers? I would highly appreciate if > you can you share your experience regarding chain length.. That is not my main expertise, but certainly people are working on better equilibration techniques like: <http://pubs.acs.org/doi/abs/10.1021/mz5000015> Christoph > > Regards, > Frank > > -- > 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 http://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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
