AMBER Archive (2008)

Subject: AMBER: Deriving Force Field Parameters

From: Shultz, Jack (JShultz_at_nas.edu)
Date: Sun May 04 2008 - 16:32:03 CDT

Hello,
 
I am interested in deriving my own force field parameters. I would like to know more about this is done. Further what sources of empirical data are necessary to derive these parameters.
 
I started looking at a genetic algorithm called JavaGenes which says it can be used for deriving molecular force field parameters. I'm having trouble getting it to work.
 
Since I run a distributed computing project, I am wondering if this is a project I could take on to derive every conceivable force field parameter. Could I for instance use empirical data on molecular structures from a variety of public repositories and derive an average on bond angles from this existing data?
 
Regards,
 
Jack

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