Hi All,
I would like to know if borazines and azaborines can be treated similarly?
The bonding situations in these systems is known to be like benzene but
lesser aromatic character with geometrical differences.
On Sat, Jan 11, 2014 at 8:12 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Mengyuan Zhu,
>
> > As my molecule has boron atoms, antechamber can not deal with it.
> > How can I do? I have generated Gaussian output file with
> > HF/6-31G*basis set. Thank you!
>
> You might be interested running R.E.D. Server Dev./R.E.D. Python at
> http://q4md-forcefieldtools.org/REDS-Development/.
>
> R.E.D. Python will perform RESP or ESP charge derivation.
> Different models are available:
> http://q4md-forcefieldtools.org/REDS-Development/popup/popkeyword.php
>
> R.E.D. Python performs many other tasks see:
> http://q4md-forcefieldtools.org/REDS-Development/news.php
> among them: atom name corrections, atom typing and force field (FF)
> parameter determination.
>
> In your case known FF parameters will be reported in a frcmod.known
> file, while unknown FF parameters will be listed in a frcmod.unknown
> file. The later file will help you to determine which parameters you
> need to work on.
>
> R.E.D. Server Dev. can also accept as input a frcmod.user file, which
> can be used to provide unknown FF parameters to R.E.D. Python.
>
> regards, Francois
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
With Regards.
Dr. Vaibhav A. Dixit,
Postdoctoral Research Scientist,
Etherow F40/6,
AstraZeneca,
Charter Way,
Silk Road Business Park,
Macclesfield,
Cheshire,
England,
SK10 2NX
Ext. No. 20278
Email: Vaibhav.Dixit.astrazeneca.com
Moblie Number: +44 (0) 7448233157
Please consider the environment before printing this e-mail
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jan 11 2014 - 23:00:02 PST
