Dear Prof. Case,
thank you very much for your advice !
I will discuss this possiblity with Ross.
Best,
Marek
Dne Sun, 08 Nov 2009 18:42:42 +0100 case <case.biomaps.rutgers.edu>
napsal/-a:
> 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 Mon Nov 09 2009 - 05:00:02 PST
