AMBER Archive (2008)

Subject: Re: AMBER: Electrostatic Energy Components

From: Jojart Balazs (jojartb_at_pharm.u-szeged.hu)
Date: Sat Nov 22 2008 - 01:53:46 CST

Dear Ross
> Indeed... you are doing it the 'correct' way. What I was referring to was
> that I have seen examples where people skip the MM with zero torsion step
> and simply adjust their QM energy by an 'origin' of some description and
> then fit the torsion profile to that - hence completely neglecting the 1-4
> EEL and VDW terms.

Based on this, and on our previous mailing with Junmei, we think that
they made a mistake in the parameter fitting during the development of
the GAFF forcefield. He used only the QM profile, and not the 'QM-MM_1'
profile. Is this mean that the torsional parameters were obtained not in
the correct way?
Thank for your replay in advance.
Balazs Jojart
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