Subject: RE: ForceFields for macrocycles

From: "Mark Thompson" <mark)at(arguslab.com>
Date: Tue, 23 Nov 2004 19:47:42 -0800

Hi Axel,

A few years ago I was working on QM/MM methods for MD simulations of
macrocycles (18-crown-6, etc.).  I combined AM1 with some torsion terms
modified from the Amber forcefield.  You can get the references from this
webpage:  http://www.arguslab.com/markthompson.htm

Cheers,
Mark Thompson
Seattle
  -----Original Message-----
  From: Computational Chemistry List [mailto:chemistry-request)at(ccl.net]On
Behalf Of Axel Mathieu
  Sent: Tuesday, November 23, 2004 12:39 PM
  To: CCL
  Subject: CCL:ForceFields for macrocycles

  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