Alan,
The cz atom type in antechamber1.27 was used to do a test (how corresponding
atom types work and how improper dihedral term affects the calculation
result). It should be removed.
Best
Junmei
On Wed, Jun 18, 2008 at 9:44 AM, Alan <alanwilter.gmail.com> wrote:
> Dears,
> Is there any special reason why this:
>
> diff amber10/dat/leap/parm/gaff.dat antechamber-1.27/dat/leap/parm/gaff.dat
> 16a17
> > cz 12.01 0.360 Sp2 carbon in guadinium
> 5030a5032
> > X -X -cz-X 10.5 180. 2. Just for
> guadinium, Junmei 2006
> 5109a5112
> > cz 1.9080 0.0860 OPLS
>
> I.e., why references to 'cz' disappeared for gaff.dat in amberTools 1.0
> once they was there for AC 1.27?
>
> Cheers,
> 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 <http://www.bio.cam.ac.uk/%7Eawd28><<
>
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Received on Wed Jun 25 2008 - 06:07:43 PDT
