AMBER Archive (2009)

Subject: Re: [AMBER] ff fitting ?

From: Marek Maly (marek.maly_at_ujep.cz)
Date: Mon Nov 09 2009 - 06:38:35 CST

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_at_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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