Hello,
Thank you very much for your answer. But I have another question.
I want to obtain the new set of atomic charges for using ff02 in a
different molecule (different to aminoacids). How do I obtain this new
set of charges? or which is the procedure to obtain this new set of
charges for my molecule for using with the ff02 force field?
Many thanks,
Castillo
Quoting "David A. Case" <case.scripps.edu>:
> On Sun, Oct 29, 2006, norberto.ualberta.ca wrote:
>>
>> Do I have to obtain a new set of atomic charges for aminoacids to run
>> a MD with ff02?
>
> The charges needed for running ff02 are automatically loaded when you use
> leaprc.ff02pol.r1. (These are different from non-polarizable charges, but
> have already been computed when the force field was set up.)
>
> ...hope this helps...dac
>
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Received on Wed Nov 01 2006 - 06:07:18 PST
