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
On Sat, Mar 26, 2011 at 10:26 PM, case <case.biomaps.rutgers.edu> wrote:
> On Sat, Mar 26, 2011, Jorgen Simonsen wrote:
>>
>> I am using xleap compiled with amber11 - so when I load the force
>> field parm10.dat I see some difference between it and parm99,dat
>> especially the C-alpha type has been changed to CX?
>
> Yes. parm10.dat should not be used until the upcoming release
> of AmberTools 1.5, where the manual will describe what is in ff10 and parm10.
> But even then, you should only load parm10.dat if you have loaded the "10"
> libraries.
>
> The leaprc files in $AMBERHOME/dat/leap/cmd are the ones we expect people
> to use. If you "roll your own" combinations, you should understand what you
> are doing.
>
>> So it automatically loads the ff99SB as well which is the one I want
>> to use - so is the ff99SB the default?
>
> I don't understand the question: what is the "it" that automatically loads
> ff99SB? Without knowing exactly what commands you are using, it is hard to
> know what results you might get. There is no "default" force field in Amber.
>
> ...dac
>
>
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Received on Sun Mar 27 2011 - 01:00:02 PDT
