[gmx-users] Cross-linking of polymers

Tree tree.csc at gmail.com
Mon Mar 23 07:31:12 CET 2009

Dear Dr. Warren:

Thank you for your answer and sorry for my ignorantness.
I will do more literature survey...

Thank you again.



On Sun, Mar 22, 2009 at 11:30 PM, Dallas B. Warren <
Dallas.Warren at 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.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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