Dear Dr. Warren:<div><br></div><div><br></div><div>Thank you for your answer and sorry for my ignorantness. </div><div>I will do more literature survey... </div><div><br></div><div>Thank you again.</div><div><br></div><div>
<br></div><div>Sincerely,</div><div><br></div><div>Kim</div><div><br><br><div class="gmail_quote">On Sun, Mar 22, 2009 at 11:30 PM, Dallas B. Warren <span dir="ltr"><<a href="mailto:Dallas.Warren@pharm.monash.edu.au">Dallas.Warren@pharm.monash.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Kim,<br>
<div class="im"><br>
>Recently I have been focusing on cross-linking phenomenon of polymers.<br>
>As far as I understood, cross-linking include bond breaks in one<br>
polymer chain and bond occurrences among broken chains.<br>
>I guess OPLS-aa is not suitable for this purpose, and my question is<br>
this.<br>
>Is my guess correct?<br>
<br>
</div>OPLS-aa is for molecular dynamics, no bond breaking or formation can<br>
happen, so you cannot use it when you that happening.<br>
<div class="im"><br>
>If so, what others can be used for this purpose? ReaxFF or RWFF?<br>
<br>
</div>Appears so,<br>
<a href="http://en.wikipedia.org/wiki/Force_field_(chemistry)#Reactive_Force_Fiel" target="_blank">http://en.wikipedia.org/wiki/Force_field_(chemistry)#Reactive_Force_Fiel</a><br>
ds<br>
<br>
You really need to do a literature search and see what others doing<br>
similar things are using etc.<br>
<div class="im"><br>
>Additionally, should I combine those potentials (ReaxFF or RWFF) with<br>
OPLS-aa force fields to mimic cross-linking (comes from RWFF etc.) of a<br>
realistic polymers (comes from OPLS-aa)?<br>
<br>
</div>Depends on the other forcefield and if it has been derived and is<br>
compatible with OPLS-aa. Read point 1 on this page<br>
<a href="http://wiki.gromacs.org/index.php/Parameterization" target="_blank">http://wiki.gromacs.org/index.php/Parameterization</a> Without having read<br>
about those forcefields, highly unlikely that you can mix them.<br>
<br>
Catch ya,<br>
<br>
Dr. Dallas Warren<br>
Department of Pharmaceutical Biology and Pharmacology<br>
Pharmacy and Pharmaceutical Sciences, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<a href="mailto:dallas.warren@pharm.monash.edu.au">dallas.warren@pharm.monash.edu.au</a><br>
+61 3 9903 9167<br>
---------------------------------<br>
When the only tool you own is a hammer, every problem begins to resemble<br>
a nail.<br>
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</blockquote></div><br></div>