Dear Shulin,
> Thanks for your help! I did first try R.E.D. Server and now I only use
> R.E.D. Server to calculate RESP charge. However, for T3, when I submit the
> p2n file and let the server use gauss09 to calculate the charge, the job
> was terminated soon due to I atom and then I have to use sqm.
For each R.E.D. Server job a web link to the q4md-fft mailing list is
now automatically generated allowing users to get access to help if
one needs it. You can also request for private assistance directly
from the R.E.D. Server web site.
Why did you not send a query to the q4md-fft mailing list, when you
first observed this error message with Gaussian about Iodine? This is
clearly written at q4md-fft that we always try to help (if we can)...
Back to your problem:
- R.E.D.III.x does NOT handled Iodine (however, you can always adapt
it to handle a iodine atom).
- R.E.D. Server/R.E.D.IV-2010 does NOT handle Iodine; dead end.
- R.E.D. Server Development/R.E.D.IV-2011 DOES automatically handle
Iodine (- but only when interfacing Gaussian).
- We also have hidden web links for other specific cases...
However, R.E.D. Server Development
http://q4md-forcefieldtools.org/REDS-Development/ (as its name
indicates it) is in... development ;-) mainly because ambiguities
arise when handling all the elements of the periodic table (for
instance 'CD': is it a delta-carbon or a cadmium atom?). Our new
R.E.D. python version handle these problems...
You can also provide the 'PXXXX' R.E.D. Server job in the email sent
to the q4md-fft (or Amber) mailing list so that we can follow your job
to discuss about the data generated...
regards, Francois
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Received on Wed Jan 09 2013 - 04:30:02 PST
