AMBER Archive (2009)

Subject: Re: [AMBER] ff fitting ?

From: case (case_at_biomaps.rutgers.edu)
Date: Sun Nov 08 2009 - 11:42:42 CST

On Thu, Nov 05, 2009, Marek Maly wrote:
>
> Let say that I want to derive some ff parameters from QM
> using just comparison of QM and ff relative energies of the set
> of small distorted molecular segments of my interest.

Ross Walker has written a "paramfit" program to do the calculations and
fitting you outline. You might consider volunteering to become a beta tester
for that.

...dac

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