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
