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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Received on Sat Jan 11 2014 - 00:30:02 PST
