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