Hi List!
Is nobody concerned about the fact that in
amber10/dat/leap/lib/all_aminont03.lib and
amber10/dat/leap/prep/all_aminont03.in NPRO has net charge 0.900026
and not 1.000?
I've read Duan 2003 and searched here in the list. I am sorry but if
it's not error, so what would be? Besides, Amber Tools manuals even
recommend leaprc.ff03.r1, but it's impossible to use it with a system
with NPRO.
Cheers,
Alan
On Sat, Jul 26, 2008 at 9:33 AM, Alan <alanwilter.gmail.com> wrote:
> Following a recent discussion here in the List about leaprc.ff03.r1
> and leaprc.ff03
>
> Looking at amber10/dat/leap/lib/all_aminont03.lib I found out that
> NPRO net charge is 0.900026 when it should be 1.000.
>
> Is there any reasonable reason for that?
>
> Many thanks in advance.
> Alan
>
> --
> Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
> Department of Biochemistry, University of Cambridge.
> 80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>>http://www.bio.cam.ac.uk/~awd28<<
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--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Wed Jul 30 2008 - 06:07:19 PDT
