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 Sat Mar 26 2011 - 14:30:03 PDT
