AMBER Archive (2008)

Subject: AMBER: Question: GAFF

From: Chih-Ying Lin (chihying_at_usc.edu)
Date: Fri Sep 05 2008 - 16:33:14 CDT

Hi

In the TUTORIAL B4 - Using Antechamber to Create Leap Input Files for Simulating Sustiva
using the General Amber Force Field

http://amber.scripps.edu/tutorials/basic/tutorial4/create_prmtop.htm

One paragraph is
"Ideally you should really test these parameters (by comparing to ab initio calculations for example) to ensure they are reasonable. "

Could someone direct me the details of how to test these parameters?
And, how to re-parametrize some force field parameters?

Thanks a lot
Lin

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