On Fri, Feb 08, 2013, Subrata Paul wrote:
>
> I have saved my NMA molecule in amber ff12SB force field
> NMA=sequence{ACE NME}
>
> when I checked the charges for the NMA molecule in the reference JACS
> 1993, 115, 9620,
> It is different than the above.
Please don't repeat the same request over and over again. If you don't get
replies, that generally means that no one know the answer, or has not had time
to consider the question yet.
Charges for ff12SB come from JACS 117:5179, 1995. I don't know if the charges
for the ACE and NME capping groups are given explicitly there or not.
....dac
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Received on Fri Feb 08 2013 - 05:30:04 PST
