AMBER Archive (2009)

Subject: Re: [AMBER] method used to determine partial charges?

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Oct 01 2009 - 16:19:29 CDT

> I am curious to know which method is used to determine the partial charge
> carried by atoms in the ff99 and glycam06 force fields? Are they Mulliken
> charges?

There are papers describing the derivation of each ff, including
charge derivation. References should not be hard to find.

> I wonder where can I find those partial charges?

They are in the residue templates, I believe with .lib or .off extensions.
In leap, 'desc <resname>' may show them.

Bill

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