[gmx-users] Cross-linking of polymers

Dallas B. Warren Dallas.Warren at pharm.monash.edu.au
Mon Mar 23 04:30:01 CET 2009


>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
>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,

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.warren at pharm.monash.edu.au
+61 3 9903 9167
When the only tool you own is a hammer, every problem begins to resemble
a nail. 

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