Dear Dr. Warren: Thank you for your answer and sorry for my ignorantness. I will do more literature survey...
Thank you again. Sincerely, Kim On Sun, Mar 22, 2009 at 11:30 PM, Dallas B. Warren < dallas.war...@pharm.monash.edu.au> wrote: > Kim, > > >Recently I have been focusing on cross-linking phenomenon of polymers. > >As far as I understood, cross-linking include bond breaks in one > polymer chain and bond occurrences among broken chains. > >I guess OPLS-aa is not suitable for this purpose, and my question is > this. > >Is my guess correct? > > OPLS-aa is for molecular dynamics, no bond breaking or formation can > happen, so you cannot use it when you that happening. > > >If so, what others can be used for this purpose? ReaxFF or RWFF? > > Appears so, > http://en.wikipedia.org/wiki/Force_field_(chemistry)#Reactive_Force_Fiel > ds > > You really need to do a literature search and see what others doing > similar things are using etc. > > >Additionally, should I combine those potentials (ReaxFF or RWFF) with > OPLS-aa force fields to mimic cross-linking (comes from RWFF etc.) of a > realistic polymers (comes from OPLS-aa)? > > Depends on the other forcefield and if it has been derived and is > compatible with OPLS-aa. Read point 1 on this page > http://wiki.gromacs.org/index.php/Parameterization Without having read > about those forcefields, highly unlikely that you can mix them. > > Catch ya, > > Dr. Dallas Warren > Department of Pharmaceutical Biology and Pharmacology > Pharmacy and Pharmaceutical Sciences, Monash University > 381 Royal Parade, Parkville VIC 3010 > dallas.war...@pharm.monash.edu.au > +61 3 9903 9167 > --------------------------------- > When the only tool you own is a hammer, every problem begins to resemble > a nail. > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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