On Sun, Mar 27, 2011 at 12:30 AM, Jorgen Simonsen <jorgen589.gmail.com>wrote:
> Hi
>
> I use the following to start xleap
>
> $AMBERHOME/exe/xleap -s -f $AMBERHOME/dat/leap/cmd/leaprc.ff10
>
> so it writes the following
>
> Reading title:
> PARM99 + frcmod.ff99SB + frcmod.parmbsc0
>
> my question is simply does it then use the frcmodff99SB correct ? I
> would expect this from the information given in xleap
>
No. And you can check this by looking at leaprc.ff10. It loads parm10.dat,
which *should* contain all of the parameters found in parm99.dat + the
changes made in frcmod.ff99SB for force fields (but a couple atom
names/types have been changed, so that's incorporated) + the changes in
frcmod.parmbsc0 for nucleic acids. All of those parameters have been rolled
into that file.
However, as Professor Case pointed out, it's not documented, and using it is
not advisable at this time. The released version of AmberTools 1.5 will
have a more updated ff10 description.
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 - 02:00:02 PDT
