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
_________________________________________________________________
Receba as últimas notícias do Brasil e do mundo direto no seu Messenger com Alertas MSN! É GRÁTIS!
http://alertas.br.msn.com/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jun 13 2007 - 06:07:25 PDT