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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Received on Sun Nov 08 2009 - 10:00:04 PST
