AMBER Archive (2007)

Subject: AMBER: dihedral parameters

From: Jardas sucuriba (jarda_s_at_hotmail.com)
Date: Mon Jun 11 2007 - 17:13:36 CDT

 
Hi all,
 
 
I used gaff to generate parameters for a ligand. However, for two dihedral angles, I want to use parameters already published. Those published parameters were calculated considering atom types derived from antechamber. It is provided the magnitude, phase and periodicity and now I want to add these parameters to the frcmod file. Is magnitude the same as the barrier height referred in the format for the dihedral parameters (http://www.theochem.uni-stuttgart.de/internal/docu/amber.txt)? If so, do I have to divide the magnitude by 2?
 
Thanks
Jardas
 
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