Hi Francois,
Thanks a lot for the information and suggestions.
On Sun, Jan 12, 2014 at 8:57 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Vaibhav Dixit,
>
> > 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.
>
> I just ran a quick run on benzene, borazine, 1,2-azaborine and
> 1,3-azaborine (1,4-azaborine?) using R.E.D. Python; it is easy to
> compare the structures of the optimized geometries, the derived charge
> values and to design a first FF.
>
> You can set MEPTHOD_OPTCALC = "..." & BASSET_OPTCALC = "..." in the
> Configuration.py file to use a higher theory level in geometry
> optimization (useful for comparing structures of the optimized
> geometries).
>
> Then you can imagine empirical rules to refine your FF. R.E.D. Server
> Dev./R.E.D. python will list the known & unknown FF parameters (atom
> types with ? such as 'H?' means unknown atom type).
>
> You can also provide a frcmod.user file as input for missing force
> field parameters and set MOLECULE1-ATMTYPE = ... to defined the FF
> atom types of your choice.
>
> See
> http://q4md-forcefieldtools.org/REDS-Development/Demo2-Files/readme.txt
>
> http://q4md-forcefieldtools.org/REDS-Development/Demo2-Files/Project.config
>
>
> http://q4md-forcefieldtools.org/REDS-Development/Demo2-Files/Configuration.py
> http://q4md-forcefieldtools.org/REDS-Development/RED-Server-demo1.php
>
> regards, Francois
>
>
> > 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
>
>
>
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--
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
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Received on Sun Jan 12 2014 - 03:00:02 PST
