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?
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.. 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 [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/d/optout.
