so which ff should I load then?
-f leaprc.ff99SB
so all people using the ambertools 1.4 loading the leaprc.ff10 would
be loading a "wrong" force field?
On Sun, Mar 27, 2011 at 10:32 AM, Jason Swails <jason.swails.gmail.com> wrote:
> 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
