AMBER Archive (2008)

Subject: Re: AMBER: Force fields

From: David A. Case (
Date: Tue Feb 26 2008 - 11:31:19 CST

On Tue, Feb 26, 2008, oguz gurbulak wrote:
> I'm interested in alkanes. I'm new to AMBER and still learning
> how to use the AMBER.
> Is it possible to change and modify these force
> fields?

It *is* possible, but I would strongly recommend that you use existing force
fields (like gaff) to do your initial alkane simulations. Be sure you feel
comfortable with the standard features before starting a project to implement
new force fields in the code. Adding in new force fields is going to require
time, patience, and debugging -- make sure you are prepared for some serious


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