Subject: CCL: ForceFields for macrocycles

From: "Axel Mathieu" <AMathieu-.at.-tranzyme.com>
Date: Tue, 23 Nov 2004 15:39:09 -0500

Greetings to all,
 
I've been having a discussion with some of my colleagues about forcefields and the question came about the use of a proper forcefields for macrocyclic molecules, given our recent NMR developments here. I've been modeling these types of molecules for about 2 years now and have been using a modified MMFFF94s forcefield for all conformational searches for various reasons but mostly as this in my opinion, is the best forcefield at hand for me right now.
 
Are any of you aware of special forcefields or have developed a specific forcefield for macrocycles? Or then again, what forcefields are you using for macrocyles? Your opinion/experience on this is most valuable to me.
 
Again, many thanks to the CCL community for your never ending help,
 
APM