I am simulating proteins - I will go for the ff99SB until more
documentation is available
Thanks
On Sun, Mar 27, 2011 at 10:45 AM, Jason Swails <jason.swails.gmail.com> wrote:
> On Sun, Mar 27, 2011 at 1:40 AM, Jorgen Simonsen <jorgen589.gmail.com>wrote:
>
> What are you simulating? A protein? Nucleic acid system?
>
> so which ff should I load then?
>>
>> -f leaprc.ff99SB
>>
>
> This is what I always use for proteins.
>
>
>> so all people using the ambertools 1.4 loading the leaprc.ff10 would
>> be loading a "wrong" force field?
>>
>
> An undocumented one. I think it would give the same answers as ff99SB (for
> proteins), but you could easily check that by running some short dynamics
> with prmtops created from each force field and see if there are any
> differences (in the beginning, as simulations will always diverge if given
> enough time).
>
> Hope this helps,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Sun Mar 27 2011 - 02:00:03 PDT
